KEGG   COMPOUND: C00695
Entry
C00695                      Compound                               
Name
Cholic acid;
Cholate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Formula
C24H40O5
Exact mass
408.2876
Mol weight
408.5714
Structure
Remark
Same as: D10699
Reaction
R02792 R02793 R02794 R02797 R02798 R05835 R07220 R07295
R07296 R11539 R12550
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
1.1.1.159       1.1.1.176       1.14.14.139     2.8.3.25        
3.1.2.27        3.5.1.24        6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C00695  Cholic acid
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C00695  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acid and derivatives
     A05AA03 Cholic acid
      D10699  Cholic acid (JAN/USAN) <US>
USP drug classification [BR:br08302]
 Genetic, Enzyme, or Protein Disorder: Replacement, Modifiers, Treatment
  Cholic Acid
   D10699  Cholic acid (JAN/USAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Cholic acid
    C00695  Cholic acid
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01956  Bile acid preparation
   D10699  Cholic acid
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D10699  Cholic acid (JAN/USAN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D10699
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D10699
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D10699
Other DBs
CAS: 81-25-4
PubChem: 3963
ChEBI: 16359
LIPIDMAPS: LMST04010001
LipidBank: BBA0084
PDB-CCD: CHD[PDBj]
3DMET: B01314
NIKKAJI: J8.604E
LinkDB
KCF data

ATOM        29
            1   C1y C    25.7619  -22.4683
            2   C1y C    26.9363  -21.7947
            3   C1y C    24.5932  -21.7888
            4   C1y C    25.7446  -23.8270
            5   C1z C    26.9537  -20.4647
            6   C1x C    29.2452  -21.7535
            7   C1z C    23.4070  -22.4510
            8   C1x C    24.5403  -20.4359
            9   C1x C    24.5757  -24.5007
            10  O1a O    26.9192  -24.6731
            11  C1y C    28.1167  -19.8141
            12  C1y C    25.7791  -19.7451
            13  C1a C    26.9006  -19.1174
            14  C1x C    29.2566  -20.4936
            15  C1y C    23.4013  -23.7925
            16  C1x C    22.2497  -21.7773
            17  C1a C    23.4301  -21.0923
            18  C1c C    28.1340  -17.8434
            19  O1a O    25.7848  -18.3947
            20  C1x C    22.2267  -24.4718
            21  C1x C    21.0637  -22.4396
            22  C1b C    29.3084  -17.1812
            23  C1a C    26.9006  -16.9461
            24  C1y C    21.0464  -23.8099
            25  C1b C    30.4715  -17.8722
            26  O1a O    20.1249  -24.6731
            27  C6a C    31.6519  -17.2158
            28  O6a O    32.8092  -17.9066
            29  O6a O    31.6637  -16.0008
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1

» Japanese version

KEGG   COMPOUND: C02528
Entry
C02528                      Compound                               
Name
Chenodeoxycholate;
Chenodeoxycholic acid;
3alpha,7alpha-Dihydroxy-5beta-cholanic acid;
Chenodiol
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Remark
Same as: D00163
Reaction
R03974 R03975 R03977 R03978 R08743 R12550
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Module
M00104  Bile acid biosynthesis, cholesterol => cholate/chenodeoxycholate
Enzyme
1.14.14.139     3.1.2.27        3.5.1.24        3.5.1.74        
6.2.1.7
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C02528  Chenodeoxycholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0401 C24 bile acids, alcohols, and derivatives
    C02528  3alpha,7alpha-Dihydroxy-5beta-cholanic acid
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A05 BILE AND LIVER THERAPY
   A05A BILE THERAPY
    A05AA Bile acid and derivatives
     A05AA01 Chenodeoxycholic acid
      D00163  Chenodiol (USAN) <JP/US>
USP drug classification [BR:br08302]
 Gastrointestinal Agents
  Gastrointestinal Agents, Other
   Chenodiol
    D00163  Chenodiol (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  23  Digestive organ agents
   236  Cholagogues
    2362  Bile acids
     D00163  Chenodiol (USAN); Chenodeoxycholic acid (JP18/INN)
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01956  Bile acid preparation
   D00163  Chenodiol
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Liver X receptor like receptor
    NR1H4 (FXR)
     D00163  Chenodiol (USAN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00163  Chenodeoxycholic acid
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00163
Other DBs
CAS: 474-25-9
PubChem: 5536
ChEBI: 16755
LIPIDMAPS: LMST04010032
LipidBank: BBA0032
PDB-CCD: JN3[PDBj]
3DMET: B01586
NIKKAJI: J2.053B
LinkDB
KCF data

ATOM        28
            1   C1y C    21.6230  -16.1922
            2   C1y C    20.4289  -16.8853
            3   C1z C    21.6289  -14.8060
            4   C1x C    24.0169  -16.1980
            5   C1y C    19.2409  -16.2039
            6   C1y C    20.4406  -18.2658
            7   C1y C    22.8286  -14.1187
            8   C1x C    20.4232  -14.1245
            9   C1a C    21.6230  -13.4548
            10  C1x C    24.0285  -14.8118
            11  C1z C    18.0759  -16.9145
            12  C1x C    19.2292  -14.8234
            13  C1x C    19.2466  -18.9414
            14  O1a O    21.6346  -18.9588
            15  C1c C    22.8345  -12.7675
            16  C1y C    18.0526  -18.2598
            17  C1x C    16.8702  -16.2213
            18  C1a C    18.0468  -15.5457
            19  C1b C    24.0052  -12.0918
            20  C1a C    21.6696  -12.0859
            21  C1x C    16.8702  -18.9471
            22  C1x C    15.7054  -16.8969
            23  C1b C    25.1700  -12.7732
            24  C1y C    15.7054  -18.2598
            25  C6a C    26.3407  -12.1092
            26  O1a O    14.4939  -18.9530
            27  O6a O    27.5057  -12.7849
            28  O6a O    26.3407  -10.7580
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28    7  10 1
            29    8  12 1
            30   13  16 1
            31   22  24 1

» Japanese version

KEGG   COMPOUND: C05122
Entry
C05122                      Compound                               
Name
Taurocholate;
Taurocholic acid;
Cholyltaurine
Formula
C26H45NO7S
Exact mass
515.2917
Mol weight
515.703
Structure
Reaction
R02797 R03720
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map00430  Taurine and hypotaurine metabolism
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C05122  Taurocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05122  Taurocholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05122  Taurocholate
Other DBs
CAS: 81-24-3
PubChem: 7544
ChEBI: 181348 28865
LIPIDMAPS: LMST05040001
PDB-CCD: TCH[PDBj]
3DMET: B04981
NIKKAJI: J8.603G
LinkDB
KCF data

ATOM        35
            1   C1y C    14.9886  -18.2170
            2   C1y C    16.0967  -17.5276
            3   C1y C    13.7484  -17.5398
            4   C1y C    14.9257  -19.5710
            5   C1z C    16.1028  -16.1674
            6   C1x C    18.4512  -17.5404
            7   C1z C    12.5834  -18.2229
            8   C1x C    13.8049  -16.1857
            9   C1x C    13.7545  -20.2357
            10  O1a O    16.0784  -20.2357
            11  C1y C    17.2800  -15.4904
            12  C1y C    14.9135  -15.4963
            13  C1a C    16.1286  -14.7519
            14  C1x C    18.4512  -16.1796
            15  C1y C    12.5834  -19.5648
            16  C1x C    11.4183  -17.5580
            17  C1a C    12.5773  -16.8993
            18  C1c C    17.2863  -13.6137
            19  O1a O    14.7932  -14.2052
            20  C1x C    11.4183  -20.2419
            21  C1x C    10.2716  -18.2229
            22  C1b C    18.4329  -12.9487
            23  C1a C    16.0709  -12.6685
            24  C1y C    10.2716  -19.5648
            25  C1b C    19.5796  -13.6197
            26  O1a O     9.1189  -20.2236
            27  C5a C    20.7324  -12.9610
            28  N1b N    21.8791  -13.6258
            29  O5a O    20.7391  -11.6312
            30  C1b C    23.0651  -12.9500
            31  C1b C    24.2626  -13.6413
            32  S4a S    25.6626  -13.6413
            33  O1d O    25.6626  -15.0413
            34  O1d O    25.6626  -12.2413
            35  O1d O    27.0626  -13.6413
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   27  28 1
            28   27  29 2
            29    8  12 1
            30    9  15 1
            31   11  14 1
            32   21  24 1
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 2
            37   32  34 2
            38   32  35 1

» Japanese version

KEGG   COMPOUND: C01921
Entry
C01921                      Compound                               
Name
Glycocholate;
Glycocholic acid;
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
Formula
C26H43NO6
Exact mass
465.309
Mol weight
465.6227
Structure
Reaction
R03718 R05835
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
map04979  Cholesterol metabolism
Module
M00106  Conjugated bile acid biosynthesis, cholate => taurocholate/glycocholate
Enzyme
2.3.1.65        3.5.1.24
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  24-Carbon atoms
   Cholane derivatives
    C01921  Glycocholate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C01921  3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine
  ST05 Steroid conjugates
   ST0503 Glycine conjugates
    C01921  Glycocholate
Other DBs
CAS: 475-31-0
PubChem: 5027
ChEBI: 17687 29746
LIPIDMAPS: LMST05030001
KNApSAcK: C00030410
PDB-CCD: GCH[PDBj]
3DMET: B04823
NIKKAJI: J12.411G
LinkDB
KCF data

ATOM        33
            1   C1y C    24.4292  -21.9965
            2   C1y C    25.5474  -21.3240
            3   C1y C    23.2730  -21.3366
            4   C1y C    24.4292  -23.3097
            5   C1z C    25.5412  -20.0233
            6   C1x C    27.8850  -21.3366
            7   C1z C    22.1481  -21.9965
            8   C1x C    23.2604  -20.0359
            9   C1x C    23.2855  -23.9758
            10  O1a O    25.6103  -23.9883
            11  C1y C    26.6849  -19.3509
            12  C1y C    24.4102  -19.3635
            13  C1a C    25.4911  -18.6699
            14  C1x C    27.8285  -20.0046
            15  C1y C    22.1544  -23.3223
            16  C1x C    20.9982  -21.3554
            17  C1a C    22.1292  -20.3312
            18  C1c C    26.6785  -17.5611
            19  O1a O    24.3676  -18.2389
            20  C1x C    21.0108  -23.9883
            21  C1x C    19.8609  -22.0152
            22  C1b C    27.8600  -16.8699
            23  C1a C    25.4910  -16.6067
            24  C1y C    19.8671  -23.3349
            25  O1a O    18.6858  -24.0197
            26  C1b C    29.0724  -17.5700
            27  C5a C    30.2849  -16.8700
            28  N1b N    31.4973  -17.5700
            29  O5a O    30.2849  -15.4702
            30  C1b C    32.7124  -16.8700
            31  C6a C    33.9249  -17.5700
            32  O6a O    35.1560  -16.8590
            33  O6a O    33.9250  -18.9698
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    7  15 1
            15    7  16 1
            16    7  17 1 #Up
            17   11  18 1
            18   12  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   18  23 1 #Down
            23   20  24 1
            24   24  25 1 #Down
            25    8  12 1
            26    9  15 1
            27   11  14 1
            28   21  24 1
            29   22  26 1
            30   26  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   31  33 2

» Japanese version

KEGG   COMPOUND: C05465
Entry
C05465                      Compound                               
Name
Taurochenodeoxycholate;
Taurochenodeoxycholic acid;
Chenodeoxycholoyltaurine
Formula
C26H45NO6S
Exact mass
499.2968
Mol weight
499.7036
Structure
Reaction
R03977 R07205 R08745
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
1.14.14.57      2.3.1.65        3.5.1.24        3.5.1.74
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05465  Taurochenodeoxycholic acid
  ST05 Steroid conjugates
   ST0504 Taurine conjugates
    C05465  Taurochenodeoxycholate
Other DBs
CAS: 516-35-8
PubChem: 7825
ChEBI: 16525 9407
LIPIDMAPS: LMST05040005
PDB-CCD: TUD[PDBj]
3DMET: B05042
NIKKAJI: J13.987D
LinkDB
KCF data

ATOM        34
            1   C1y C    22.0424  -20.8441
            2   C1y C    20.8523  -21.5266
            3   C1z C    22.0541  -19.4787
            4   C1x C    24.4057  -20.8732
            5   C1y C    19.6735  -20.8324
            6   C1y C    20.8523  -22.8981
            7   C1y C    23.2503  -18.8077
            8   C1x C    20.8754  -18.7845
            9   C1a C    22.0424  -18.1017
            10  C1x C    24.4230  -19.5078
            11  C1z C    18.4715  -21.5152
            12  C1x C    19.6852  -19.4614
            13  C1x C    19.6618  -23.5807
            14  O1a O    22.0367  -23.5866
            15  C1c C    23.2677  -17.4308
            16  C1y C    18.4655  -22.8921
            17  C1x C    17.2928  -20.8266
            18  C1a C    18.4599  -20.1382
            19  C1b C    24.4638  -16.7597
            20  C1a C    22.0775  -16.7306
            21  C1x C    17.2928  -23.5750
            22  C1x C    16.0909  -21.5152
            23  C1b C    25.6483  -17.4540
            24  C1y C    16.0909  -22.8921
            25  C5a C    26.8388  -16.7888
            26  O1a O    15.1106  -23.8609
            27  N1b N    28.0233  -17.4890
            28  O5a O    26.7862  -15.4177
            29  C1b C    29.2135  -16.8297
            30  C1b C    30.3980  -17.5240
            31  S4a S    31.7751  -17.5240
            32  O1d O    33.1463  -17.5240
            33  O1d O    31.7633  -16.1528
            34  O1d O    31.7633  -18.9011
BOND        37
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   31  34 2
            34    7  10 1
            35    8  12 1
            36   13  16 1
            37   22  24 1

» Japanese version

KEGG   COMPOUND: C05466
Entry
C05466                      Compound                               
Name
Glycochenodeoxycholate;
Glycochenodeoxycholic acid;
Chenodeoxyglycocholate
Formula
C26H43NO5
Exact mass
449.3141
Mol weight
449.6233
Structure
Reaction
R03975 R07289 R08744
Pathway
map00120  Primary bile acid biosynthesis
map00121  Secondary bile acid biosynthesis
map04976  Bile secretion
map04979  Cholesterol metabolism
Enzyme
2.3.1.65        2.8.2.34        3.5.1.24
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST04 Bile acids and derivatives
   ST0402 C26 bile acids, alcohols, and derivatives
    C05466  Glycochenodeoxycholic acid
Other DBs
CAS: 640-79-9
PubChem: 7826
ChEBI: 36274
LIPIDMAPS: LMST05030008
PDB-CCD: CHO[PDBj]
3DMET: B05043
NIKKAJI: J22.601G
LinkDB
KCF data

ATOM        32
            1   C1y C    24.7449  -21.0875
            2   C1y C    23.4790  -21.7702
            3   C1z C    24.6925  -19.7224
            4   C1x C    27.0435  -21.0468
            5   C1y C    22.3006  -21.0701
            6   C1y C    23.4790  -23.1411
            7   C1y C    25.8826  -19.0457
            8   C1x C    23.5023  -19.0223
            9   C1a C    24.6809  -18.3456
            10  C1x C    27.0494  -19.7517
            11  C1z C    21.1047  -21.7585
            12  C1x C    22.3123  -19.6991
            13  C1x C    22.2890  -23.8178
            14  O1a O    24.6749  -23.8295
            15  C1c C    25.8942  -17.6748
            16  C1y C    21.0988  -23.1294
            17  C1x C    19.9204  -21.0642
            18  C1a C    21.0930  -20.3817
            19  C1b C    27.0902  -17.0038
            20  C1a C    24.7159  -16.9747
            21  C1x C    19.9204  -23.8178
            22  C1x C    18.7245  -21.7585
            23  C1b C    28.2861  -17.6805
            24  C1y C    18.7245  -23.1294
            25  C5a C    29.4704  -16.9981
            26  O1a O    17.5402  -23.8178
            27  N1b N    30.6605  -17.6805
            28  O5a O    29.4704  -15.6213
            29  C1b C    31.8447  -16.9981
            30  C6a C    33.0349  -17.6805
            31  O6a O    34.2192  -16.9921
            32  O6a O    33.0349  -19.0574
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1 #Down
            14    7  15 1
            15   11  16 1
            16   11  17 1
            17   11  18 1 #Up
            18   15  19 1
            19   15  20 1 #Down
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   21  24 1
            24   23  25 1
            25   24  26 1 #Down
            26   25  27 1
            27   25  28 2
            28   27  29 1
            29   29  30 1
            30   30  31 1
            31   30  32 2
            32    7  10 1
            33    8  12 1
            34   13  16 1
            35   22  24 1

» Japanese version

KEGG   COMPOUND: C11363
Entry
C11363                      Compound                               
Name
Sulfobromophthalein
Formula
C20H10Br4O10S2
Exact mass
789.6449
Mol weight
794.0334
Structure
Remark
Same as: D08548
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 V VARIOUS
  V04 DIAGNOSTIC AGENTS
   V04C OTHER DIAGNOSTIC AGENTS
    V04CE Tests for liver functional capacity
     V04CE02 Sulfobromophthalein
      D08548  Sulphobromophthalein (BAN)
Drug groups [BR:br08330]
 Transporter substrate
  DG02857  SLCO1A2 substrate
   DG01169  Sulfobromophthalein
    D08548  Sulphobromophthalein
  DG02856  SLCO1B1 substrate
   DG01169  Sulfobromophthalein
    D08548  Sulphobromophthalein
  DG02932  SLCO1B3 substrate
   DG01169  Sulfobromophthalein
    D08548  Sulphobromophthalein
  DG02933  SLCO2B1 substrate
   DG01169  Sulfobromophthalein
    D08548  Sulphobromophthalein
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08548
Other DBs
CAS: 297-83-6
PubChem: 13538
ChEBI: 63836
PDB-CCD: BSP[PDBj]
NIKKAJI: J107.144K
LinkDB
KCF data

ATOM        36
            1   C8y C    10.7100  -21.1400
            2   C8y C    10.7100  -22.5400
            3   C8y C    11.9224  -23.2400
            4   C8y C    13.1349  -22.5400
            5   C8y C    13.1349  -21.1400
            6   C8y C    11.9224  -20.4400
            7   C7x C    14.4664  -22.9726
            8   O7x O    15.2893  -21.8400
            9   C1z C    14.4664  -20.7074
            10  X   Br   11.9224  -19.0402
            11  X   Br    9.4976  -20.4400
            12  X   Br    9.4976  -23.2400
            13  X   Br   11.9224  -24.6398
            14  C8y C    14.4664  -19.3074
            15  C8y C    15.8664  -20.7074
            16  O6a O    14.8975  -24.2994
            17  C8x C    15.6908  -18.6002
            18  C8y C    15.6906  -17.2002
            19  C8y C    14.4780  -16.5004
            20  C8x C    13.2536  -17.2076
            21  C8x C    13.2538  -18.6076
            22  C8x C    16.5775  -21.9396
            23  C8y C    17.9775  -21.9398
            24  C8y C    18.6777  -20.7275
            25  C8x C    17.9666  -19.4953
            26  C8x C    16.5666  -19.4951
            27  O1a O    14.4779  -15.1201
            28  S4a S    16.8864  -16.5097
            29  O1d O    18.0989  -15.8097
            30  O1d O    16.1868  -15.2980
            31  O1d O    17.5868  -17.7226
            32  O1a O    20.0900  -20.7278
            33  S4a S    18.6677  -23.1350
            34  O1d O    19.3677  -24.3475
            35  O1d O    19.8811  -22.4343
            36  O1d O    17.4574  -23.8339
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    6  10 1
            12    1  11 1
            13    2  12 1
            14    3  13 1
            15    9  14 1
            16    9  15 1
            17    7  16 2
            18   14  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   14  21 1
            24   15  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   15  26 1
            30   19  27 1
            31   18  28 1
            32   28  29 1
            33   28  30 2
            34   28  31 2
            35   24  32 1
            36   23  33 1
            37   33  34 1
            38   33  35 2
            39   33  36 2

» Japanese version

KEGG   COMPOUND: C11587
Entry
C11587                      Compound                               
Name
BQ 123;
Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]
Formula
C31H42N6O7
Exact mass
610.3115
Mol weight
610.7012
Structure
Pathway
map04976  Bile secretion
Other DBs
CAS: 136553-81-6
PubChem: 13752
ChEBI: 2965
NIKKAJI: J449.797J
LinkDB
KCF data

ATOM        44
            1   C8y C    30.9816  -22.3827
            2   C8x C    29.8670  -23.1264
            3   N4x N    30.2240  -24.4831
            4   C8y C    31.5624  -24.4711
            5   C8y C    32.0292  -23.2149
            6   C8x C    33.3456  -22.9917
            7   C8x C    34.1987  -24.0189
            8   C8x C    33.7317  -25.2753
            9   C8x C    32.4155  -25.4985
            10  C1y C    29.8228  -20.3771
            11  N1x N    27.5096  -20.3651
            12  C1y C    26.3492  -21.0310
            13  C1b C    26.3450  -22.3683
            14  C5x C    25.1998  -20.3529
            15  O5x O    25.1954  -19.2451
            16  C5x C    28.6660  -21.0366
            17  O5x O    28.7325  -22.3739
            18  C6a C    25.1836  -23.0312
            19  N1x N    29.8148  -19.0333
            20  C5x C    30.9689  -18.3577
            21  O5x O    32.1310  -19.0193
            22  C1y C    30.9474  -17.0204
            23  C1b C    30.9811  -21.0454
            24  N1x N    25.1612  -16.3653
            25  C1y C    26.3161  -15.6899
            26  C5x C    27.4711  -16.3585
            27  O5x O    27.4374  -17.6958
            28  N1x N    28.6260  -15.6831
            29  C1c C    26.3132  -14.3526
            30  C1a C    27.4699  -13.6815
            31  C5x C    23.8171  -16.3921
            32  O5x O    23.1408  -15.2440
            33  C1a C    25.1536  -13.6865
            34  C1b C    32.0997  -16.3418
            35  C1c C    33.2636  -17.0006
            36  C1a C    34.4159  -16.3222
            37  C1a C    33.2749  -18.3379
            38  O6a O    24.0288  -22.3567
            39  O6a O    25.1769  -24.3684
            40  N1y N    23.8062  -20.3777
            41  C1y C    23.0653  -19.2194
            42  C1x C    21.7345  -19.5661
            43  C1x C    21.6533  -20.9387
            44  C1x C    22.9335  -21.4404
BOND        47
            1     2   3 1
            2    20  22 1
            3     5   1 1
            4    10  23 1 #Down
            5     4   3 1
            6     4   5 2
            7    11  12 1
            8    12  13 1 #Down
            9    25  26 1
            10   26  27 2
            11   26  28 1
            12   24  25 1
            13   12  14 1
            14   25  29 1 #Down
            15   14  15 2
            16   29  30 1
            17   14  40 1
            18   24  31 1
            19    5   6 1
            20   31  32 2
            21   28  22 1
            22   41  31 1
            23   11  16 1
            24   29  33 1
            25    6   7 2
            26   22  34 1 #Up
            27   16  17 2
            28   34  35 1
            29   16  10 1
            30   35  36 1
            31    7   8 1
            32   35  37 1
            33   13  18 1
            34   18  38 1
            35    8   9 2
            36   18  39 2
            37   10  19 1
            38    9   4 1
            39   19  20 1
            40    1   2 2
            41   20  21 2
            42   40  41 1
            43   41  42 1 #Up
            44   42  43 1
            45   43  44 1
            46   44  40 1
            47   23   1 1

» Japanese version

KEGG   COMPOUND: C04555
Entry
C04555                      Compound                               
Name
Dehydroepiandrosterone sulfate;
3beta-Hydroxyandrost-5-en-17-one 3-sulfate;
DHEA sulfate
Formula
C19H28O5S
Exact mass
368.1657
Mol weight
368.4876
Structure
Reaction
R03404 R03405
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Enzyme
2.8.2.2         3.1.6.2
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Androgens
    C04555  Dehydroepiandrosterone sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0202 C19 steroids (androgens) and derivatives
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C04555  3beta-Hydroxyandrost-5-en-17-one 3-sulfate
Other DBs
CAS: 651-48-9
PubChem: 7160
ChEBI: 16814
LIPIDMAPS: LMST05020001 LMST05020010
3DMET: B01756
NIKKAJI: J412.303D
LinkDB
KCF data

ATOM        25
            1   C1y C    30.1904  -16.6119
            2   C1y C    31.3729  -17.2893
            3   C1z C    29.0944  -17.3016
            4   C1x C    30.1390  -15.2448
            5   C1y C    32.5614  -16.5996
            6   C1x C    31.3792  -18.6627
            7   C2y C    29.0944  -18.6380
            8   C1x C    27.8380  -16.6305
            9   C1a C    28.9281  -15.7991
            10  C1x C    31.3668  -14.5490
            11  C1z C    32.5614  -15.2264
            12  C1x C    34.9324  -16.6058
            13  C2x C    30.1967  -19.3340
            14  C1x C    27.8380  -19.3401
            15  C1x C    26.6802  -17.3016
            16  C5x C    33.7562  -14.5427
            17  C1a C    32.5184  -13.6560
            18  C1x C    34.9387  -15.2325
            19  C1y C    26.6802  -18.6566
            20  O5x O    33.7562  -13.2002
            21  O2a O    25.5163  -19.3217
            22  S4a S    24.1738  -19.3155
            23  O1d O    24.1738  -17.9790
            24  O1d O    22.8313  -19.3155
            25  O1d O    24.1676  -20.6581
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 2
            20   19  21 1 #Up
            21   21  22 1
            22   22  23 1
            23   22  24 2
            24   22  25 2
            25    7  13 2
            26   10  11 1
            27   15  19 1
            28   16  18 1

» Japanese version

KEGG   COMPOUND: C02538
Entry
C02538                      Compound                               
Name
Estrone 3-sulfate
Formula
C18H22O5S
Exact mass
350.1188
Mol weight
350.4293
Structure
Reaction
R02350 R03980
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map04976  Bile secretion
Enzyme
2.8.2.4         2.8.2.15        3.1.6.1
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C02538  Estrone 3-sulfate
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C02538  Estrone 3-sulfate
  ST05 Steroid conjugates
   ST0502 Sulfates
    C02538  Estrone 3-sulfate
Other DBs
CAS: 481-97-0
PubChem: 5545
ChEBI: 17474
LIPIDMAPS: LMST02010043
3DMET: B04855
NIKKAJI: J5.782G
LinkDB
KCF data

ATOM        24
            1   C1y C    28.9255  -20.9851
            2   C1y C    27.7470  -20.3036
            3   C1y C    30.1102  -20.3612
            4   C1x C    28.9378  -22.3477
            5   C8y C    26.5747  -20.9911
            6   C1x C    27.7015  -18.8856
            7   C1z C    30.1163  -18.9224
            8   C1x C    32.4795  -20.3736
            9   C1x C    27.7592  -23.0166
            10  C8y C    26.5747  -22.3415
            11  C8x C    25.4084  -20.3220
            12  C1x C    28.9193  -18.2473
            13  C5x C    31.3011  -18.2413
            14  C1a C    30.0670  -17.5047
            15  C1x C    32.4856  -18.9347
            16  C8x C    25.4084  -23.0228
            17  C8x C    24.2482  -20.9911
            18  O5x O    31.2948  -16.8110
            19  C8y C    24.2482  -22.3415
            20  O2a O    23.0882  -23.0043
            21  S4a S    21.7500  -22.9982
            22  O1d O    21.7500  -21.6662
            23  O1d O    20.4181  -22.9982
            24  O1d O    21.7439  -24.3363
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 2
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1

» Japanese version

KEGG   COMPOUND: C06999
Entry
C06999                      Compound                               
Name
Fexofenadine;
4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid
Formula
C32H39NO4
Exact mass
501.2879
Mol weight
501.6564
Structure
Remark
Same as: D07958
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 R RESPIRATORY SYSTEM
  R06 ANTIHISTAMINES FOR SYSTEMIC USE
   R06A ANTIHISTAMINES FOR SYSTEMIC USE
    R06AX Other antihistamines for systemic use
     R06AX26 Fexofenadine
      D07958  Fexofenadine (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Fexofenadine
    D07958  Fexofenadine (INN)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Fexofenadine
    D07958  Fexofenadine (INN)
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG01117  Fexofenadine
     D07958  Fexofenadine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D07958  Fexofenadine (INN)
Other DBs
CAS: 83799-24-0
PubChem: 9212
ChEBI: 5050
NIKKAJI: J413.164I
LinkDB
KCF data

ATOM        37
            1   C8x C    24.0878  -18.8016
            2   C8x C    24.0878  -20.2039
            3   C8x C    25.3021  -20.9050
            4   C8x C    26.5166  -20.2039
            5   C8y C    26.5166  -18.8016
            6   C8x C    25.3021  -18.1005
            7   C8x C    28.9454  -20.2039
            8   C8y C    28.9454  -18.8016
            9   C1d C    27.7310  -18.1005
            10  C8x C    30.1598  -20.9050
            11  C8x C    31.3742  -20.2039
            12  C8x C    31.3742  -18.8016
            13  C8x C    30.1598  -18.1005
            14  C1y C    27.7310  -16.6982
            15  C1x C    28.9475  -15.9959
            16  C1x C    28.9475  -14.5936
            17  N1y N    27.7330  -13.8924
            18  C1x C    26.5166  -14.5948
            19  C1x C    26.5166  -15.9971
            20  O1a O    26.5166  -17.3993
            21  C1b C    27.7330  -12.4914
            22  C1b C    28.9480  -11.7899
            23  C1b C    30.1456  -12.4815
            24  C1c C    31.3347  -11.7951
            25  C8y C    32.5280  -12.4842
            26  O1a O    31.3349  -10.3881
            27  C8x C    32.5280  -13.8933
            28  C8x C    33.7424  -14.5946
            29  C8y C    34.9567  -13.8934
            30  C8x C    34.9568  -12.4843
            31  C8x C    33.7425  -11.7831
            32  C1d C    36.1702  -14.5941
            33  C6a C    37.3671  -13.9029
            34  O6a O    38.5566  -14.5898
            35  O6a O    37.3672  -12.4917
            36  C1a C    35.1787  -15.5857
            37  C1a C    37.1618  -15.5857
BOND        40
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    9  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    9  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   24  26 1
            29   25  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   25  31 1
            35   29  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   32  36 1
            40   32  37 1

» Japanese version

KEGG   COMPOUND: C07660
Entry
C07660                      Compound                               
Name
Levofloxacin;
Ofloxacin S-(-)-form
Formula
C18H20FN3O4
Exact mass
361.1438
Mol weight
361.3675
Structure
Remark
Same as: D08120
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01M QUINOLONE ANTIBACTERIALS
    J01MA Fluoroquinolones
     J01MA12 Levofloxacin
      D08120  Levofloxacin (INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AE Fluoroquinolones
     S01AE05 Levofloxacin
      D08120  Levofloxacin (INN)
Drug groups [BR:br08330]
 Antibacterial
  DG01550  Quinolone
   DG01549  Fluoroquinolone
    DG00624  Levofloxacin
     D08120  Levofloxacin
  DG01966  Antitubercular
   DG00624  Levofloxacin
    D08120  Levofloxacin
 Transporter substrate
  DG02857  SLCO1A2 substrate
   DG00624  Levofloxacin
    D08120  Levofloxacin
Antimicrobials [BR:br08307]
 Antibacterials
  Nucleic acid synthesis inhibitor
   Fluoroquinolone
    D08120  Levofloxacin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08120
Other DBs
CAS: 100986-85-4
PubChem: 9862
ChEBI: 63598
PDB-CCD: LFX[PDBj]
NIKKAJI: J142.436J
LinkDB
KCF data

ATOM        26
            1   C8y C    26.9724  -19.4164
            2   C8y C    25.7544  -20.1157
            3   C8y C    26.9667  -18.0235
            4   N4y N    28.1846  -20.1157
            5   C8y C    24.5425  -19.4104
            6   O2x O    25.7544  -21.5199
            7   C8y C    28.1729  -17.3185
            8   C8x C    25.7604  -17.3069
            9   C8x C    29.3909  -19.4104
            10  C1y C    28.1846  -21.5199
            11  N1y N    23.3186  -20.1157
            12  C8y C    24.5425  -18.0061
            13  C1x C    26.9724  -22.2134
            14  C8y C    29.3909  -18.0119
            15  O5x O    28.1670  -15.9257
            16  C1a C    29.3909  -22.2193
            17  C1x C    23.3129  -21.5199
            18  C1x C    22.1066  -19.4047
            19  X   F    23.3186  -17.3185
            20  C6a C    30.5912  -17.3185
            21  C1x C    22.0950  -22.2076
            22  C1x C    20.8303  -20.1039
            23  O6a O    31.7974  -18.0178
            24  O6a O    30.5854  -15.9199
            25  N1y N    20.8887  -21.5083
            26  C1a C    19.6708  -22.2076
BOND        29
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15   10  16 1 #Up
            16   11  17 1
            17   11  18 1
            18   12  19 1
            19   14  20 1
            20   17  21 1
            21   18  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   25  26 1
            26    8  12 2
            27    9  14 2
            28   10  13 1
            29   22  25 1

» Japanese version

KEGG   COMPOUND: C01937
Entry
C01937                      Compound                               
Name
Methotrexate
Formula
C20H22N8O5
Exact mass
454.1713
Mol weight
454.4393
Structure
Remark
Same as: D00142
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA01 Methotrexate
      D00142  Methotrexate (JP18/USP/INN) <JP/US>
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AX Other immunosuppressants
     L04AX03 Methotrexate
      D00142  Methotrexate (JP18/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Methotrexate
    D00142  Methotrexate (JP18/USP/INN)
 Immunological Agents
  Immunosuppressants
   Antimetabolites, Antiproliferative
    Methotrexate
     D00142  Methotrexate (JP18/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  39  Other agents affecting metabolism
   399  Miscellaneous
    3999  Others
     D00142  Methotrexate (JP18/USP/INN)
 4  Agents affecting cellular function
  42  Antineoplastics
   422  Antimetabolites
    4222  Methotrexates
     D00142  Methotrexate (JP18/USP/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    DG01930  Dihydrofolate reductase inhibitor
     DG00681  Methotrexate
      D00142  Methotrexate
 Anti-inflammatory
  DG01985  Disease modifying anti-rheumatic drugs (DMARDs)
   DG00681  Methotrexate
    D00142  Methotrexate
Drug classes [BR:br08332]
 Antineoplastic
  DG02018  Antimetabolite
   D00142  Methotrexate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D00142  Methotrexate (JP18/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00142  Methotrexate
  D00142  Methotrexate tablets
  D00142  Methotrexate capsules
  D00142  Methotrexate for injection
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00142
Other DBs
CAS: 59-05-2
PubChem: 5042
ChEBI: 44185
PDB-CCD: MT1[PDBj] MTX[PDBj]
NIKKAJI: J2.334E
LinkDB
KCF data

ATOM        33
            1   C8y C    23.0300  -14.3500
            2   N5x N    23.0300  -15.7500
            3   C8y C    24.2900  -16.4500
            4   C8y C    25.4800  -15.7500
            5   C8y C    25.4800  -14.3500
            6   N5x N    24.2900  -13.6500
            7   N5x N    26.7400  -16.4500
            8   C8y C    27.9300  -15.7500
            9   C8x C    27.9300  -14.3500
            10  N5x N    26.7400  -13.6500
            11  N1a N    21.8400  -13.6500
            12  N1a N    24.2900  -17.8500
            13  C1b C    29.1200  -16.4500
            14  N1c N    30.3100  -15.7500
            15  C8y C    31.5000  -16.4500
            16  C1a C    30.3100  -14.3500
            17  C8x C    31.5000  -17.8500
            18  C8x C    32.7600  -18.5500
            19  C8y C    33.9500  -17.8500
            20  C8x C    33.9500  -16.4500
            21  C8x C    32.7600  -15.7500
            22  C5a C    35.1400  -18.5500
            23  N1b N    36.4000  -17.8500
            24  O5a O    35.1400  -19.9500
            25  C1c C    37.5900  -18.5500
            26  C1b C    38.7800  -17.8500
            27  C1b C    39.9700  -18.5500
            28  C6a C    41.1600  -17.8500
            29  O6a O    42.3500  -18.5500
            30  C6a C    37.5900  -19.9500
            31  O6a O    38.7800  -20.6500
            32  O6a O    36.3300  -20.6500
            33  O6a O    41.1600  -16.4500
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13    3  12 1
            14    8  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 1
            18   15  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   15  21 1
            24   19  22 1
            25   22  23 1
            26   22  24 2
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   28  29 1
            32   25  30 1 #Up
            33   30  31 1
            34   30  32 2
            35   28  33 2

» Japanese version

KEGG   COMPOUND: C05371
Entry
C05371                      Compound                               
Name
Microcystin LR;
Microcystin-LR
Formula
C49H74N10O12
Exact mass
994.5488
Mol weight
995.1717
Structure
Sequence
0 Phenylacetate  1 Mtd  2 Mtd  3 Mae  4 Mtn  5 D-Glu  6 Ala
7 D-Ala  8 Leu  9 D-Asp  10 Arg  (Cyclization: 5-10)
  Gene
[1] 0-1 mcyG [UP:Q7WRJ0]; 2-3 mcyD [UP:Q7WRN5]; 4-5 McyE [UP:
    Q7WRI6]; 6-7 mcyA [UP:Q8GFI8]; 8-9 mcyB [UP:Q7WRQ4]; 10 mcyC
    [UP:Q7WRJ5]
[2] 0-1 mcyG [UP:Q8G985]; 2-3 mcyD [UP:Q8G987]; 4-5 mcyE
    [UP:Q8G986]; 6-7 McyA [UP:Q8G983]; 8-9 McyB [UP:Q8G982];
    10 McyC [UP:Q8G981]
[3] 0-1 mcyG [UP:Q9RNB5]; 2-3 mcyD [UP:Q9RNB2]; 4-5 mcyE
    [UP:Q9RNB3]; 6-7 McyA [UP:Q9RNB1]; 8-9 McyB [UP:Q9RNB0];
    10 McyC [UP:Q9RNA9]
  Organism
[1] Anabaena circinalis 90
[2] Oscillatoria agardhii (Planktothrix agardhii)
[3] Microcystis aeruginosa
  Type
PKNRP
Comment
6 Ala is modified by N-methyldehydro. (i.e. N-Methyldehydroalanine, Mdha)
9 D-Asp is modified by erythro-beta-methyl. (i.e. D-erythro-beta-Methylaspartic acid, D-MeAsp)
Pathway
map01054  Nonribosomal peptide structures
map04976  Bile secretion
Brite
Natural toxins [BR:br08009]
 Cyanotoxins
  Peptides
   Microcystins
    C05371  Microcystin LR
Other DBs
CAS: 101043-37-2
PubChem: 7745
ChEBI: 6925
3DMET: B01848
LinkDB
KCF data

ATOM        71
            1   C1c C    38.4227  -17.3464
            2   C1b C    39.6223  -18.0326
            3   C1c C    39.6254  -19.4101
            4   C1a C    40.8181  -20.0963
            5   C1a C    38.4287  -20.1015
            6   C8x C    16.8647  -13.3041
            7   C8x C    15.6809  -14.0359
            8   C8x C    15.7242  -15.4294
            9   C8x C    16.9475  -16.0850
            10  C8y C    18.1313  -15.3535
            11  C8x C    18.0917  -13.9659
            12  C1b C    19.3155  -16.0348
            13  C1c C    20.5032  -15.3460
            14  C1c C    21.6981  -16.0277
            15  C2b C    22.8858  -15.3390
            16  C2c C    24.0737  -16.0208
            17  C2b C    25.2685  -15.3319
            18  C2b C    26.4563  -16.0137
            19  C1c C    27.6442  -15.3249
            20  N1b N    28.8319  -16.0066
            21  O2a O    20.5001  -13.9684
            22  C1a C    21.7011  -17.4053
            23  C1a C    24.0767  -17.3982
            24  C1c C    27.6411  -13.9473
            25  C5a C    28.8307  -13.2559
            26  C5a C    28.8364  -17.3842
            27  C1c C    30.0368  -18.0691
            28  O5a O    27.6476  -18.0768
            29  C1b C    30.0412  -19.4467
            30  N1b N    31.2257  -17.3765
            31  C1b C    28.8452  -20.1393
            32  C1b C    28.8498  -21.5170
            33  N1b N    27.6609  -22.2096
            34  C2c C    27.6653  -23.5872
            35  N2a N    26.4764  -24.2798
            36  N1a N    28.8585  -24.2721
            37  C5a C    32.4191  -18.0615
            38  C1c C    33.6149  -17.3689
            39  O5a O    32.4235  -19.4390
            40  C1c C    34.8083  -18.0537
            41  C1a C    33.6105  -15.9912
            42  C6a C    34.8127  -19.4314
            43  O6a O    36.0061  -20.1162
            44  O6a O    33.6238  -20.1240
            45  C1a C    21.6968  -13.2770
            46  N1b N    36.0115  -17.3545
            47  C5a C    37.2186  -18.0468
            48  O5a O    37.2227  -19.4384
            49  N1b N    39.6549  -15.7591
            50  C1a C    26.4340  -13.2545
            51  O5a O    30.0380  -13.9482
            52  N1b N    28.8266  -11.8643
            53  C1c C    30.0299  -11.1649
            54  C6a C    30.0258   -9.7733
            55  C1b C    31.2287  -11.8528
            56  C1b C    32.4306  -11.1570
            57  C5a C    33.6324  -11.8459
            58  N1c N    34.8343  -11.1501
            59  C2c C    36.0361  -11.8388
            60  C5a C    37.2380  -11.1430
            61  N1b N    38.4399  -11.8317
            62  O5a O    33.5655  -13.2375
            63  C1a C    34.8312   -9.7584
            64  C2a C    36.0392  -13.2304
            65  O5a O    37.2350   -9.7513
            66  C1c C    38.4429  -13.2233
            67  C1a C    37.4640  -14.4208
            68  C5a C    39.6497  -13.9166
            69  O5a O    40.8532  -13.2181
            70  O6a O    31.2289   -9.0741
            71  O6a O    28.8185   -9.0810
BOND        72
            1     8   9 2
            2    30  37 1
            3    18  19 1
            4    37  38 1
            5     9  10 1
            6    37  39 2
            7    19  20 1
            8    38  40 1
            9    10  11 2
            10   38  41 1 #Up
            11   13  21 1 #Down
            12   40  42 1 #Up
            13   11   6 1
            14   42  43 1
            15   14  22 1 #Down
            16   42  44 2
            17    1   2 1 #Up
            18   21  45 1
            19   16  23 1
            20   10  12 1
            21   40  46 1
            22   19  24 1
            23   46  47 1
            24   47   1 1
            25    3   4 1
            26   47  48 2
            27   24  25 1
            28    1  49 1
            29   12  13 1
            30   24  50 1 #Down
            31   20  26 1
            32   25  51 2
            33   25  52 1
            34   26  27 1
            35   52  53 1
            36   13  14 1
            37   53  54 1 #Up
            38   26  28 2
            39   53  55 1
            40    3   5 1
            41   55  56 1
            42   27  29 1 #Up
            43   56  57 1
            44   14  15 1
            45   57  58 1
            46   27  30 1
            47   58  59 1
            48    2   3 1
            49   59  60 1
            50   29  31 1
            51   60  61 1
            52   15  16 2
            53   57  62 2
            54   31  32 1
            55   58  63 1
            56    6   7 2
            57   59  64 2
            58   32  33 1
            59   60  65 2
            60   16  17 1
            61   61  66 1
            62   33  34 1
            63   66  67 1 #Up
            64    7   8 1
            65   66  68 1
            66   68  49 1
            67   34  35 2
            68   68  69 2
            69   17  18 2
            70   54  70 1
            71   34  36 1
            72   54  71 2

» Japanese version

KEGG   COMPOUND: C01443
Entry
C01443                      Compound                               
Name
Ouabain;
G-Strophanthin
Formula
C29H44O12
Exact mass
584.2833
Mol weight
584.6525
Structure
Remark
Same as: D00112
Pathway
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  23-Carbon atoms
   Cardanolide derivatives
    C01443  Ouabain
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C01443  Ouabain
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C01443  Ouabain
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C01443  Ouabain
Natural toxins [BR:br08009]
 Phytotoxins
  Glycosides
   Cardiac glycosides
    C01443  Ouabain
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AC Strophantus glycosides
     C01AC01 G-strophanthin
      D00112  G-Strophanthin (JAN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01743  Strophantus glycoside
     D00112  G-Strophanthin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D00112  G-Strophanthin (JAN)
Other DBs
CAS: 630-60-4
PubChem: 4621
ChEBI: 472805
LIPIDMAPS: LMST01120022
KNApSAcK: C00003633
PDB-CCD: OBN[PDBj]
3DMET: B01451
NIKKAJI: J6.892F
LinkDB
KCF data

ATOM        41
            1   C1x C    22.9600  -20.1600
            2   C1y C    22.9600  -21.5600
            3   C1x C    24.1500  -22.2600
            4   C1z C    25.4100  -21.5600
            5   C1z C    25.4100  -20.1600
            6   C1y C    24.1500  -19.4600
            7   C1x C    26.5300  -22.2600
            8   C1x C    27.7200  -21.5600
            9   C1y C    27.7200  -20.1600
            10  C1y C    26.5300  -19.4600
            11  C1z C    28.9800  -19.4600
            12  C1z C    28.9800  -18.0600
            13  C1x C    27.7200  -17.4300
            14  C1y C    26.5300  -18.0600
            15  O2a O    21.7700  -22.2600
            16  O1a O    25.4100  -22.9600
            17  O1a O    24.1500  -18.0600
            18  O1a O    28.9800  -20.8600
            19  C1a C    28.9800  -16.7300
            20  O1a O    25.4100  -17.4300
            21  C1b C    25.4100  -18.5500
            22  C1y C    20.5800  -21.5600
            23  O2x O    20.5800  -20.1600
            24  C1y C    19.3900  -19.4600
            25  C1y C    18.2000  -20.1600
            26  C1y C    18.2000  -21.5600
            27  C1y C    19.3900  -22.2600
            28  O1a O    17.0100  -19.4600
            29  O1a O    17.0100  -22.2600
            30  O1a O    19.3900  -23.5900
            31  C1a C    19.3900  -18.0600
            32  O1a O    24.2200  -16.9400
            33  C1x C    31.4300  -19.4600
            34  C1x C    31.4300  -18.0600
            35  C1y C    30.1700  -17.3600
            36  C2y C    30.1700  -15.9600
            37  C2x C    31.4981  -15.9506
            38  C7x C    31.9531  -14.5528
            39  O7x O    30.8850  -13.7634
            40  C1x C    29.7179  -14.6350
            41  O6a O    33.2564  -14.1672
BOND        46
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1 #Up
            18    4  16 1 #Up
            19    6  17 1 #Up
            20   11  18 1 #Up
            21   12  19 1 #Up
            22   14  20 1 #Down
            23    5  21 1 #Up
            24   22  15 1 #Up
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   22  27 1
            31   25  28 1 #Up
            32   26  29 1 #Down
            33   27  30 1 #Down
            34   24  31 1 #Down
            35   21  32 1
            36   11  33 1
            37   33  34 1
            38   34  35 1
            39   12  35 1
            40   36  37 2
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   36  40 1
            45   38  41 2
            46   35  36 1

» Japanese version

KEGG   COMPOUND: C00584
Entry
C00584                      Compound                               
Name
Prostaglandin E2;
(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate;
Dinoprostone;
PGE2
Formula
C20H32O5
Exact mass
352.225
Mol weight
352.4651
Structure
Remark
Same as: D00079
Reaction
R02265 R02580 R02581 R02583
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04024  cAMP signaling pathway
map04080  Neuroactive ligand-receptor interaction
map04625  C-type lectin receptor signaling pathway
map04726  Serotonergic synapse
map04750  Inflammatory mediator regulation of TRP channels
map04921  Oxytocin signaling pathway
map04923  Regulation of lipolysis in adipocytes
map04924  Renin secretion
map04976  Bile secretion
map05140  Leishmaniasis
map05143  African trypanosomiasis
map05146  Amoebiasis
map05163  Human cytomegalovirus infection
map05165  Human papillomavirus infection
map05200  Pathways in cancer
map05323  Rheumatoid arthritis
Enzyme
1.1.1.141       1.1.1.184       1.1.1.189       5.3.99.3
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Prostaglandins
    C00584  Prostaglandin E2
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0301 Prostaglandins
    C00584  Prostaglandin E2
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AD Prostaglandins
     G02AD02 Dinoprostone
      D00079  Dinoprostone (JAN/USP/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D00079  Dinoprostone (JAN/USP/INN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01961  Prostaglandin derivative
   DG01959  Prostaglandin E2 derivative
    DG00448  Dinoprostone
     D00079  Dinoprostone
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Prostaglandin
    PTGER2
     D00079  Dinoprostone (JAN/USP/INN) <JP/US>
Other DBs
CAS: 363-24-6
PubChem: 3863
ChEBI: 15551 174978 174980 174982 174983 174985
LIPIDMAPS: LMFA03010003 LMFA03010008
LipidBank: XPR1401
PDB-CCD: P2E[PDBj]
3DMET: B01290
NIKKAJI: J9.243F
LinkDB
KCF data

ATOM        25
            1   C1y C    26.1950  -14.5606
            2   C1y C    26.1891  -15.9477
            3   C5x C    24.8718  -14.1409
            4   C1b C    27.6054  -13.1091
            5   C1y C    24.8951  -16.3732
            6   C2b C    27.3839  -16.8396
            7   C1x C    24.0733  -15.2657
            8   O5x O    24.4289  -12.7946
            9   C2b C    28.7943  -13.8085
            10  O1a O    24.4580  -17.7313
            11  C2b C    28.5729  -16.1577
            12  C2b C    30.1524  -13.8085
            13  C1c C    29.7561  -16.8396
            14  C1b C    31.3356  -13.1091
            15  C1b C    30.9509  -16.1577
            16  O1a O    29.7561  -18.2151
            17  C1b C    32.5128  -13.7911
            18  C1b C    32.1398  -16.8396
            19  C1b C    33.7019  -13.1034
            20  C1b C    33.3462  -16.1577
            21  C6a C    34.8850  -13.7794
            22  C1b C    34.5236  -16.8396
            23  O6a O    36.1031  -13.0625
            24  O6a O    34.8267  -15.1781
            25  C1a C    35.7242  -16.1577
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 2
            11    9  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25    5   7 1

» Japanese version

KEGG   DRUG: Rosuvastatin
Entry
D08492                      Drug                                   
Name
Rosuvastatin (INN);
Creston (TN)
Formula
C22H28FN3O6S
Exact mass
481.1683
Mol weight
481.5376
Structure
Class
Hypolipidemic agent
 DG01660  HMG-CoA reductase inhibitor
Transporter substrate
 DG01913  ABCG2 substrate
 DG02856  SLCO1B1 substrate
Remark
ATC code: C10AA07
Chemical structure group: DG00357
Product (DG00357): D01915<JP/US>
Product (mixture): D11520<JP/US>
Efficacy
Antihyperlipidemic, HMG-CoA reductase inhibitor
Target
HMGCR [HSA:3156] [KO:K00021]
  Pathway
hsa00900  Terpenoid backbone biosynthesis
Metabolism
Transporter: SLCO1B1 [HSA:10599], ABCG2 [HSA:9429]
Interaction
Structure map
map07024  HMG-CoA reductase inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA07 Rosuvastatin
      D08492  Rosuvastatin (INN)
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
   DG00357  Rosuvastatin
    D08492  Rosuvastatin
 Transporter substrate
  DG01913  ABCG2 substrate
   DG00357  Rosuvastatin
    D08492  Rosuvastatin
  DG02856  SLCO1B1 substrate
   DG00357  Rosuvastatin
    D08492  Rosuvastatin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D08492  Rosuvastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08492
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
   DG00357  Rosuvastatin
 Transporter substrate
  DG01913  ABCG2 substrate
   DG00357  Rosuvastatin
  DG02856  SLCO1B1 substrate
   DG00357  Rosuvastatin
Other DBs
CAS: 287714-41-4
PubChem: 96025178
ChEBI: 38545
LigandBox: D08492
LinkDB
KCF data

ATOM        33
            1   C8y C    24.1500  -19.4600
            2   N5x N    24.1500  -20.8600
            3   C8y C    25.3400  -21.5600
            4   N5x N    26.6000  -20.8600
            5   C8y C    26.6000  -19.4600
            6   C8y C    25.3400  -18.7600
            7   C1c C    27.7900  -18.7600
            8   C1a C    28.9800  -19.4600
            9   C1a C    27.7900  -17.3600
            10  C2b C    25.3400  -17.3600
            11  C2b C    26.6000  -16.6600
            12  C1c C    26.6000  -15.2600
            13  O1a O    27.7900  -14.5600
            14  C1b C    25.3400  -14.5600
            15  C1c C    25.3400  -13.1600
            16  O1a O    24.1500  -12.4600
            17  C1b C    26.6000  -12.4600
            18  C6a C    28.0000  -12.4600
            19  O6a O    28.7000  -11.2700
            20  O6a O    28.7000  -13.6500
            21  N1c N    25.3400  -22.9600
            22  S4a S    26.6000  -23.6600
            23  C1a C    24.1500  -23.6600
            24  C1a C    27.7900  -22.9600
            25  O3c O    25.6200  -24.6400
            26  O3c O    27.5800  -24.6400
            27  C8y C    22.9600  -18.7600
            28  C8x C    22.9600  -17.3600
            29  C8x C    21.7000  -16.6600
            30  C8y C    20.5100  -17.3600
            31  C8x C    20.5100  -18.7600
            32  C8x C    21.7000  -19.4600
            33  X   F    19.3200  -16.6600
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     7   9 1
            10    6  10 1
            11   10  11 2
            12   12  11 1 #Down
            13   12  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1 #Up
            17   15  17 1
            18   17  18 1
            19   18  19 2
            20   18  20 1
            21    3  21 1
            22   21  22 1
            23   21  23 1
            24   22  24 1
            25   22  25 2
            26   22  26 2
            27    1  27 1
            28   27  28 2
            29   28  29 1
            30   29  30 2
            31   30  31 1
            32   31  32 2
            33   27  32 1
            34   30  33 1

» Japanese version   » Back

KEGG   DRUG: Saquinavir
Entry
D00429                      Drug                                   
Name
Saquinavir (JAN/USP/INN);
Fortovase (TN)
Formula
C38H50N6O5
Exact mass
670.3843
Mol weight
670.8408
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Transporter substrate
 DG01665  ABCB1 substrate
Remark
ATC code: J05AE01
Chemical structure group: DG00653
Product (DG00653): D01160<US>
Efficacy
Antiviral, HIV protease inhibitor
Target
HIV protease [KO:K22599]
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Transporter: ABCB1 [HSA:5243]
Interaction
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE01 Saquinavir
      D00429  Saquinavir (JAN/USP/INN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00653  Saquinavir
     D00429  Saquinavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00653  Saquinavir
     D00429  Saquinavir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00653  Saquinavir
    D00429  Saquinavir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D00429  Saquinavir (JAN/USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00429
 Drug transporters
  D00429
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00653  Saquinavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00653  Saquinavir
 Transporter substrate
  DG01665  ABCB1 substrate
   DG00653  Saquinavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00653  Saquinavir
Other DBs
CAS: 127779-20-8
PubChem: 7847495
ChEBI: 63621
PDB-CCD: ROC[PDBj]
LigandBox: D00429
NIKKAJI: J378.898I
LinkDB
KCF data

ATOM        49
            1   N1y N    24.0731  -16.9101
            2   C1y C    25.2808  -16.2076
            3   C1x C    24.0673  -18.3038
            4   C1b C    22.8652  -16.2076
            5   C1x C    26.4828  -16.9101
            6   C5a C    25.2808  -14.8139
            7   C1y C    25.2750  -18.9889
            8   C1c C    21.6575  -16.9043
            9   C1y C    26.4828  -18.3038
            10  N1b N    26.4886  -14.1230
            11  O5a O    24.0847  -14.1171
            12  C1x C    25.2692  -20.3768
            13  C1c C    20.4496  -16.2018
            14  O1a O    21.6516  -18.2980
            15  C1x C    27.6789  -19.0005
            16  C1d C    27.6965  -14.8198
            17  C1x C    26.4712  -21.0852
            18  C1b C    20.4555  -14.8023
            19  N1b N    19.2419  -16.8928
            20  C1x C    27.6673  -20.3942
            21  C8y C    21.6424  -14.1128
            22  C5a C    18.0456  -16.1959
            23  C8x C    23.0362  -14.1593
            24  C8x C    20.9740  -12.8899
            25  C1c C    16.8379  -16.8811
            26  O5a O    18.0456  -14.7966
            27  C8x C    23.7705  -12.9681
            28  C8x C    21.7086  -11.6986
            29  N1b N    15.6302  -16.1843
            30  C1b C    16.8321  -18.6232
            31  C8x C    23.1033  -11.6623
            32  C5a C    14.4223  -16.8754
            33  C5a C    18.0399  -19.3316
            34  C8y C    13.2203  -16.1843
            35  O5a O    14.4223  -18.2688
            36  N1a N    18.0399  -20.7253
            37  O5a O    19.2476  -18.6405
            38  N5x N    12.0067  -16.8695
            39  C8x C    13.2262  -14.7850
            40  C8y C    10.8687  -16.1727
            41  C8x C    12.0183  -14.0823
            42  C8y C    10.8805  -14.7733
            43  C8x C     9.6027  -16.8695
            44  C8x C     9.6027  -14.0765
            45  C8x C     8.3950  -16.1727
            46  C8x C     8.3950  -14.7733
            47  C1a C    28.9034  -15.5166
            48  C1a C    28.3871  -13.6232
            49  C1a C    26.9938  -16.0371
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14    9  15 1
            15   10  16 1
            16   12  17 1
            17   13  18 1 #Up
            18   13  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 1
            22   21  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 1 #Down
            30   27  31 2
            31   29  32 1
            32   30  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   33  37 2
            37   34  38 2
            38   34  39 1
            39   38  40 1
            40   39  41 2
            41   40  42 1
            42   40  43 2
            43   42  44 2
            44   43  45 1
            45   44  46 1
            46    7   9 1
            47   17  20 1
            48   28  31 1
            49   41  42 1
            50   45  46 2
            51   16  47 1
            52   16  48 1
            53   16  49 1

» Japanese version   » Back

KEGG   COMPOUND: C01829
Entry
C01829                      Compound                               
Name
Thyroxine;
Levothyroxin;
L-Thyroxine;
O-(4-Hydroxy-3,5-diidophenyl)-3,5-diiodo-L-tyrosine;
3,5,3'5'-Tetraiodo-L-thyronine;
T4
Formula
C15H11I4NO4
Exact mass
776.6867
Mol weight
776.87
Structure
Remark
Same as: D08125
Reaction
R03208 R03734 R07230 R08525
Pathway
map00350  Tyrosine metabolism
map01100  Metabolic pathways
map04080  Neuroactive ligand-receptor interaction
map04918  Thyroid hormone synthesis
map04919  Thyroid hormone signaling pathway
map04976  Bile secretion
map05320  Autoimmune thyroid disease
Module
M00043  Thyroid hormone biosynthesis, tyrosine => triiodothyronine/thyroxine
Enzyme
1.11.1.8        1.21.99.3       1.21.99.4
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amino acids
   Other amino acids
    C01829  L-Thyroxine
 Hormones and transmitters
  Other hormones
   Thyroid hormones
    C01829  Thyroxine
  Neurotransmitters
   Amino acids
    C01829  Thyroxine
Drug groups [BR:br08330]
 Hormonal agent
  DG01953  Thyroid preparation
   DG01608  Thyroid hormone replenisher
    DG00510  Levothyroxine
     D08125  Levothyroxine
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Thyroid hormone receptor (THR)
    NR1A (THR)
     D08125  Levothyroxine (BAN)
Other DBs
CAS: 51-48-9
PubChem: 4950
ChEBI: 18332
PDB-CCD: T44[PDBj]
3DMET: B01505
NIKKAJI: J4.118A
LinkDB
KCF data

ATOM        24
            1   C8y C    27.9498  -18.6535
            2   O2a O    26.7440  -17.9486
            3   C8x C    27.9498  -20.0515
            4   C8x C    29.1672  -17.9486
            5   C8y C    25.5324  -17.2496
            6   C8y C    29.1672  -20.7505
            7   C8y C    30.3788  -18.6535
            8   C8y C    24.3266  -17.9486
            9   C8y C    25.5324  -15.8517
            10  C8y C    30.3788  -20.0515
            11  X   I    29.1672  -22.1483
            12  X   I    31.5903  -17.9486
            13  C8x C    23.1093  -17.2496
            14  X   I    24.3266  -19.3466
            15  C8x C    24.3266  -15.1468
            16  X   I    26.7498  -15.1468
            17  O1a O    31.5903  -20.7446
            18  C8y C    23.1093  -15.8517
            19  C1b C    21.8919  -15.1527
            20  C1c C    20.6802  -15.8517
            21  C6a C    19.4628  -15.1527
            22  N1a N    20.6802  -17.2496
            23  O6a O    18.2513  -15.8517
            24  O6a O    19.4628  -13.7547
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 2
            15    9  16 1
            16   10  17 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 1
            23   21  24 2
            24    7  10 1
            25   15  18 1

» Japanese version

KEGG   COMPOUND: C02465
Entry
C02465                      Compound                               
Name
Triiodothyronine;
3,3',5-Triiodo-L-thyronine;
L-3,5,3'-Triiodothyronine;
3,5,3'-Triiodothyronine;
Liothyronine;
3,5,3'-Triiodo-L-thyronine;
T3
Formula
C15H12I3NO4
Exact mass
650.79
Mol weight
650.9735
Structure
Remark
Same as: D08128
Reaction
R03734 R03952 R03953 R08524
Pathway
map00350  Tyrosine metabolism
map01100  Metabolic pathways
map04080  Neuroactive ligand-receptor interaction
map04714  Thermogenesis
map04918  Thyroid hormone synthesis
map04919  Thyroid hormone signaling pathway
map04976  Bile secretion
map05320  Autoimmune thyroid disease
Module
M00043  Thyroid hormone biosynthesis, tyrosine => triiodothyronine/thyroxine
Enzyme
1.11.1.8        1.21.99.4       2.6.1.26
Brite
Compounds with biological roles [BR:br08001]
 Peptides
  Amino acids
   Other amino acids
    C02465  Triiodothyronine
 Hormones and transmitters
  Other hormones
   Thyroid hormones
    C02465  Triiodothyronine
Drug groups [BR:br08330]
 Hormonal agent
  DG01953  Thyroid preparation
   DG01608  Thyroid hormone replenisher
    DG01372  Liothyronine
     D08128  Liothyronine
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Thyroid hormone receptor (THR)
    NR1A (THR)
     D08128  Liothyronine (INN)
Other DBs
CAS: 6893-02-3
PubChem: 5481
ChEBI: 18258
PDB-CCD: T3[PDBj]
3DMET: B01576
NIKKAJI: J85.948F
LinkDB
KCF data

ATOM        23
            1   C8y C    31.2138  -15.4878
            2   O2a O    32.4306  -16.1864
            3   C8y C    30.0144  -16.1864
            4   C8y C    31.2138  -14.0905
            5   C8y C    33.6415  -16.8908
            6   C8x C    28.7977  -15.4878
            7   X   I    30.0144  -17.5837
            8   C8x C    30.0144  -13.3861
            9   X   I    32.4306  -13.3861
            10  C8x C    34.8583  -16.1864
            11  C8x C    33.6415  -18.2881
            12  C8y C    28.7977  -14.0905
            13  C8y C    36.0694  -16.8908
            14  C8x C    34.8583  -18.9868
            15  C1b C    27.5866  -13.3861
            16  C8y C    36.0694  -18.2881
            17  X   I    37.2803  -16.1864
            18  C1c C    26.3698  -14.0905
            19  O1a O    37.2803  -18.9868
            20  C6a C    25.1589  -13.3861
            21  N1a N    26.3698  -15.4878
            22  O6a O    23.9421  -14.0905
            23  O6a O    25.1589  -11.9888
BOND        24
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12   10  13 2
            13   11  14 1
            14   12  15 1
            15   13  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   18  21 1 #Down
            21   20  22 1
            22   20  23 2
            23    8  12 1
            24   14  16 2

» Japanese version

KEGG   COMPOUND: C05551
Entry
C05551                      Compound                               
Name
Penicillin G;
Benzylpenicillin
Formula
C16H18N2O4S
Exact mass
334.0987
Mol weight
334.3901
Structure
Remark
Same as: D02336
Reaction
R04103 R04318 R04868
Pathway
map04976  Bile secretion
Enzyme
2.3.1.164       3.5.1.11        3.5.2.6
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  beta-Lactams
   Penams
    C05551  Penicillin G
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01C BETA-LACTAM ANTIBACTERIALS, PENICILLINS
    J01CE Beta-lactamase sensitive penicillins
     J01CE01 Benzylpenicillin
      D02336  Benzylpenicillin (INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01A ANTIINFECTIVES
    S01AA Antibiotics
     S01AA14 Benzylpenicillin
      D02336  Benzylpenicillin (INN)
Drug groups [BR:br08330]
 Antibacterial
  DG01710  beta-Lactam antibiotic
   DG01713  Penicillin skeleton group
    DG01480  Penicillin
     DG00534  Benzylpenicillin
      D02336  Benzylpenicillin
  DG01778  beta-Lactamase sensitive penicillin
   DG00534  Benzylpenicillin
    D02336  Benzylpenicillin
 Transporter substrate
  DG02860  SLC22A8 substrate
   D02336  Benzylpenicillin
Antimicrobials [BR:br08307]
 Antibacterials
  Cell wall biosynthesis inhibitor, beta-lactam
   beta-Lactamase sensitive penicillin
    D02336  Benzylpenicillin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D02336
Prodrugs [br08324.html]
 D02336
Other DBs
CAS: 61-33-6
PubChem: 7885
ChEBI: 18208
PDB-CCD: PNN[PDBj]
3DMET: B01871
NIKKAJI: J2.342F
LinkDB
KCF data

ATOM        23
            1   C1y C    28.4000  -14.5226
            2   C5x C    28.4000  -15.9274
            3   N1y N    29.8049  -15.9274
            4   C1y C    29.8049  -14.5226
            5   C1y C    31.1394  -16.3488
            6   C1z C    31.9822  -15.2249
            7   S2x S    31.1394  -14.1010
            8   C1a C    32.9657  -16.2083
            9   C1a C    32.9657  -14.2415
            10  C6a C    31.6311  -17.6833
            11  O6a O    33.0358  -17.6833
            12  O6a O    30.7881  -18.8071
            13  N1b N    27.2059  -13.8201
            14  C5a C    26.0118  -14.5226
            15  O5x O    27.2059  -16.6297
            16  O5a O    26.0118  -15.9274
            17  C1b C    24.7923  -13.8250
            18  C8y C    23.5999  -14.5203
            19  C8x C    22.3863  -13.8196
            20  C8x C    21.1728  -14.5203
            21  C8x C    21.1728  -15.9215
            22  C8x C    22.3863  -16.6221
            23  C8x C    23.5999  -15.9215
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1

» Japanese version

KEGG   COMPOUND: C00486
Entry
C00486                      Compound                               
Name
Bilirubin
Formula
C33H36N4O6
Exact mass
584.2635
Mol weight
584.6621
Structure
Reaction
R00062 R02389 R02391 R02393 R02394 R12481
Pathway
map00860  Porphyrin metabolism
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04976  Bile secretion
Enzyme
1.3.1.24        1.3.3.5         1.3.98.-        2.4.1.17
Other DBs
CAS: 635-65-4
PubChem: 3769
ChEBI: 16990
KNApSAcK: C00029828
PDB-CCD: BLR[PDBj]
3DMET: B01261
NIKKAJI: J674.476A
LinkDB
KCF data

ATOM        43
            1   C8y C    26.8967  -17.9118
            2   C8y C    28.0346  -18.7346
            3   C1b C    25.6888  -18.6121
            4   N4x N    27.3169  -16.5697
            5   C8y C    29.1783  -17.9002
            6   C1b C    27.9705  -20.1292
            7   C8y C    24.4809  -17.9176
            8   C8y C    28.7407  -16.5464
            9   C1a C    30.5088  -18.3261
            10  C8y C    23.3490  -18.7404
            11  N4x N    24.1367  -16.6047
            12  C2b C    29.4410  -15.3268
            13  C8y C    22.2052  -17.9059
            14  C1b C    23.3490  -20.1351
            15  C8y C    22.6487  -16.5638
            16  C2y C    28.7291  -14.1072
            17  C1a C    20.8748  -18.3320
            18  C1b C    22.1468  -20.8353
            19  C2b C    21.9426  -15.3327
            20  C2y C    29.1550  -12.7710
            21  N1x N    27.3169  -14.1072
            22  C6a C    22.1468  -22.2299
            23  C2y C    22.6545  -14.1189
            24  C2y C    28.0171  -11.9598
            25  C2b C    30.4797  -12.3333
            26  C5x C    26.9026  -12.7710
            27  O6a O    20.9389  -22.9301
            28  O6a O    23.3547  -22.9244
            29  C2y C    22.2286  -12.7827
            30  N1x N    24.0607  -14.1189
            31  C1a C    28.0171  -10.5595
            32  C2a C    31.5241  -13.2670
            33  O5x O    26.0973  -11.7440
            34  C2y C    23.3607  -11.9657
            35  C1a C    20.9098  -12.3392
            36  C5x C    24.4868  -12.7827
            37  C2b C    23.3664  -10.5652
            38  O5x O    25.2570  -11.6973
            39  C2a C    24.5801   -9.8767
            40  C1b C    29.2525  -20.8220
            41  C6a C    29.2584  -22.2180
            42  O6a O    30.4704  -22.9110
            43  O6a O    28.0523  -22.9213
BOND        46
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 1
            5     5   9 1
            6     7  10 2
            7     7  11 1
            8     8  12 1
            9    10  13 1
            10   10  14 1
            11   11  15 1
            12   12  16 2
            13   13  17 1
            14   14  18 1
            15   15  19 1
            16   16  20 1
            17   16  21 1
            18   18  22 1
            19   19  23 2
            20   20  24 2
            21   20  25 1
            22   21  26 1
            23   22  27 1
            24   22  28 2
            25   23  29 1
            26   23  30 1
            27   24  31 1
            28   25  32 2
            29   26  33 2
            30   29  34 2
            31   29  35 1
            32   30  36 1
            33   34  37 1
            34   36  38 2
            35   37  39 2
            36    5   8 2
            37   13  15 2
            38   24  26 1
            39   34  36 1
            40    6  40 1
            41    1   2 2
            42   40  41 1
            43    1   3 1
            44   41  42 2
            45    1   4 1
            46   41  43 1

» Japanese version

KEGG   DRUG: Bosentan
Entry
D07538                      Drug                                   
Name
Bosentan (INN)
Formula
C27H29N5O6S
Exact mass
551.1839
Mol weight
551.6141
Structure
Simcomp
Class
Cardiovascular agent
 DG01502  Endothelin receptor antagonist
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inducer
 DG02886  CYP2C9 inducer
 DG02853  CYP3A/CYP3A4 inducer
  DG01635  CYP3A4 inducer
Remark
ATC code: C02KX01
Chemical structure group: DG00266
Product (DG00266): D01227<JP/US>
Efficacy
Antihypertensive, Endothelin receptor antagonist
Target
EDNR [HSA:1909 1910] [KO:K04197 K04198]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
Interaction
CYP induction: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
Structure map
map07229  Angiotensin receptor and endothelin receptor antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C02 ANTIHYPERTENSIVES
   C02K OTHER ANTIHYPERTENSIVES
    C02KX Antihypertensive for pulmonary arterial hypertension
     C02KX01 Bosentan
      D07538  Bosentan (INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01502  Endothelin receptor antagonist
   DG00266  Bosentan
    D07538  Bosentan
 Metabolizing enzyme substrate
  DG01642  CYP2C9 substrate
   DG00266  Bosentan
    D07538  Bosentan
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00266  Bosentan
     D07538  Bosentan
 Metabolizing enzyme inducer
  DG02886  CYP2C9 inducer
   DG00266  Bosentan
    D07538  Bosentan
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00266  Bosentan
     D07538  Bosentan
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Endothelin
    EDNR
     D07538  Bosentan (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07538
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01502  Endothelin receptor antagonist
   DG00266  Bosentan
 Metabolizing enzyme substrate
  DG01642  CYP2C9 substrate
   DG00266  Bosentan
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00266  Bosentan
 Metabolizing enzyme inducer
  DG02886  CYP2C9 inducer
   DG00266  Bosentan
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00266  Bosentan
Other DBs
CAS: 147536-97-8
PubChem: 51091861
ChEBI: 51450
PDB-CCD: K86[PDBj]
LigandBox: D07538
NIKKAJI: J594.472D
LinkDB
KCF data

ATOM        39
            1   C8y C    16.8194  -13.8223
            2   C8x C    15.6323  -13.1240
            3   C8x C    14.3753  -13.8223
            4   C8y C    14.3753  -15.2189
            5   C8x C    15.6323  -15.9172
            6   C8x C    16.8194  -15.2189
            7   N5x N    18.0065  -15.9172
            8   C8y C    19.2635  -15.2189
            9   N1b N    19.2636  -13.8223
            10  O2a O    21.6377  -18.0121
            11  C1b C    21.6377  -19.4087
            12  C1b C    22.8248  -20.1070
            13  O1a O    24.0120  -19.4087
            14  C8x C    24.0120  -18.0121
            15  C8x C    22.8248  -17.3138
            16  C8y C    16.8194  -18.0121
            17  N5x N    15.6323  -17.3138
            18  C8x C    14.3753  -18.0121
            19  C8x C    14.3753  -19.4087
            20  C8x C    15.6323  -20.1070
            21  N5x N    16.8194  -19.4087
            22  C8y C    18.0065  -17.3138
            23  N5x N    19.1936  -18.0121
            24  C8y C    22.8248  -15.9172
            25  C8x C    25.2691  -17.3138
            26  C8x C    25.2689  -15.9172
            27  C8y C    24.0120  -15.2189
            28  C8y C    20.4506  -15.9172
            29  C8y C    20.4506  -17.3138
            30  O2a O    21.6377  -15.2189
            31  O2a O    24.0118  -13.8223
            32  C1d C    13.1882  -15.9172
            33  O3c O    19.1238  -12.2162
            34  C1a C    25.2689  -13.1240
            35  S4a S    18.0065  -13.1240
            36  O3c O    16.6797  -12.2162
            37  C1a C    12.0011  -15.2189
            38  C1a C    13.1882  -17.3138
            39  C1a C    12.0011  -16.6155
BOND        42
            1    19  20 2
            2    20  21 1
            3    21  16 2
            4     2   3 2
            5     3   4 1
            6    22  16 1
            7    23  22 2
            8     4   5 2
            9     5   6 1
            10    6   1 2
            11   24  15 1
            12   14  25 1
            13   25  26 2
            14   26  27 1
            15   27  24 2
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   28  29 2
            20   29  10 1
            21   24  30 1
            22   30  28 1
            23    7  22 1
            24   23  29 1
            25   28   8 1
            26   14  15 2
            27   27  31 1
            28    4  32 1
            29    1   2 1
            30    7   8 2
            31    8   9 1
            32    9  35 1
            33   35  33 2
            34   35   1 1
            35   31  34 1
            36   16  17 1
            37   17  18 2
            38   35  36 2
            39   18  19 1
            40   32  37 1
            41   32  38 1
            42   32  39 1

» Japanese version   » Back

KEGG   DRUG: Caspofungin
Entry
D07626                      Drug                                   
Name
Caspofungin (INN);
Cancidas (TN)
Formula
C52H88N10O15
Exact mass
1092.6431
Mol weight
1093.3131
Structure
Simcomp
Remark
ATC code: J02AX04
Chemical structure group: DG00636
Product (DG00636): D02501<JP/US>
Efficacy
Antifungal, Cell wall biosynthesis inhibitor
Comment
Echinocandins
Target
beta-1,3-glucan synthase [KO:K00706]
  Pathway
ko00500  Starch and sucrose metabolism
Interaction
Structure map
map07026  Antifungal agents
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J02 ANTIMYCOTICS FOR SYSTEMIC USE
   J02A ANTIMYCOTICS FOR SYSTEMIC USE
    J02AX Other antimycotics for systemic use
     J02AX04 Caspofungin
      D07626  Caspofungin (INN)
Antimicrobials [BR:br08307]
 Antifungals
  Cell membrane function inhibitor
   Echinocandin
    D07626  Caspofungin (INN)
Antimicrobials abbreviations [BR:br08327]
 Antifungals
  Cell membrane function inhibitor
   Echinocandin
    DG00636  Caspofungin
Other DBs
CAS: 162808-62-0
PubChem: 51091934
ChEBI: 474180
LigandBox: D07626
NIKKAJI: J881.580A
LinkDB
KCF data

ATOM        77
            1   C8x C    44.6600  -17.7100
            2   C8x C    44.6600  -19.1100
            3   C8y C    45.8500  -19.8100
            4   C8x C    47.1100  -19.1100
            5   C8x C    47.1100  -17.7100
            6   C8y C    45.8500  -17.0100
            7   O1a O    45.8500  -15.6100
            8   C1c C    45.8500  -21.2100
            9   C1c C    44.6600  -21.9100
            10  O1a O    47.0400  -21.9100
            11  C1c C    43.4000  -21.2100
            12  N1b N    43.4000  -19.8100
            13  C5a C    42.2100  -21.9100
            14  N1b N    42.2100  -23.3100
            15  O5a O    41.0200  -21.2100
            16  C1c C    41.0200  -24.0100
            17  C5a C    39.8300  -23.3100
            18  C1c C    41.0200  -25.4100
            19  C1b C    42.2100  -26.1100
            20  O1a O    39.8300  -26.1100
            21  C1b C    42.2100  -27.5100
            22  N1a N    43.4000  -28.2100
            23  N1y N    38.5700  -24.0100
            24  C1y C    37.3800  -23.3100
            25  O5a O    39.8300  -21.9100
            26  C5a C    37.3800  -21.9100
            27  O5a O    38.5700  -21.2100
            28  C1y C    36.3300  -24.2900
            29  C1x C    36.8900  -25.5500
            30  C1x C    38.2900  -25.4100
            31  N1b N    36.1900  -21.2100
            32  C5a C    42.2100  -19.1100
            33  C1y C    42.2100  -17.7100
            34  N1y N    41.0200  -17.0100
            35  C5a C    39.7600  -17.7100
            36  C1c C    38.5700  -17.0100
            37  O5a O    39.7600  -19.1100
            38  C1c C    38.5700  -15.6100
            39  C1a C    39.7600  -14.9100
            40  O1a O    37.3800  -14.9100
            41  C1x C    43.2600  -16.8000
            42  C1y C    42.7000  -15.4700
            43  C1x C    41.3000  -15.6800
            44  O5a O    41.0200  -19.8100
            45  O1a O    43.4000  -14.2800
            46  N1b N    37.3800  -17.7100
            47  C5a C    36.1900  -17.0100
            48  C1c C    35.0000  -17.7100
            49  O5a O    36.1900  -15.6100
            50  N1b N    33.8100  -17.0100
            51  C1b C    35.0000  -19.1100
            52  C1c C    34.0200  -20.0900
            53  C1c C    34.7900  -21.5600
            54  O1a O    32.6200  -20.3000
            55  N1b N    34.3000  -22.8900
            56  O1a O    35.0000  -23.9400
            57  O1a O    44.6600  -23.3100
            58  C5a C    32.6200  -17.7100
            59  O5a O    32.6200  -19.1100
            60  C1b C    31.4300  -17.0100
            61  C1b C    30.2400  -17.7100
            62  C1b C    29.0500  -17.0100
            63  C1b C    27.8600  -17.7100
            64  C1b C    26.6700  -17.0100
            65  C1b C    25.4800  -17.7100
            66  C1b C    24.2900  -17.0100
            67  C1b C    23.1000  -17.7100
            68  C1c C    21.9100  -17.0100
            69  C1b C    20.7200  -17.7100
            70  C1a C    21.9100  -15.6100
            71  C1c C    19.5300  -17.0100
            72  C1b C    18.3400  -17.7100
            73  C1a C    19.5300  -15.6100
            74  C1a C    17.1500  -17.0100
            75  C1b C    32.9000  -22.8900
            76  C1b C    32.2700  -24.1500
            77  N1a N    30.8700  -24.1500
BOND        80
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     3   8 1
            9     8   9 1
            10    8  10 1 #Down
            11    9  11 1
            12   11  12 1 #Up
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   16  14 1 #Up
            17   16  17 1
            18   16  18 1
            19   18  19 1
            20   18  20 1 #Up
            21   19  21 1
            22   21  22 1
            23   17  23 1
            24   23  24 1
            25   17  25 2
            26   24  26 1 #Up
            27   26  27 2
            28   24  28 1
            29   28  29 1
            30   29  30 1
            31   23  30 1
            32   26  31 1
            33   12  32 1
            34   33  32 1 #Up
            35   33  34 1
            36   34  35 1
            37   35  36 1
            38   35  37 2
            39   36  38 1
            40   38  39 1
            41   38  40 1 #Down
            42   33  41 1
            43   41  42 1
            44   42  43 1
            45   34  43 1
            46   32  44 2
            47   42  45 1 #Down
            48   36  46 1 #Up
            49   46  47 1
            50   47  48 1
            51   47  49 2
            52   48  50 1 #Down
            53   48  51 1
            54   51  52 1
            55   31  53 1
            56   52  53 1
            57   52  54 1 #Down
            58   53  55 1 #Down
            59   28  56 1 #Down
            60    9  57 1 #Up
            61   50  58 1
            62   58  59 2
            63   58  60 1
            64   60  61 1
            65   61  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   68  70 1
            74   69  71 1
            75   71  72 1
            76   71  73 1
            77   72  74 1
            78   55  75 1
            79   75  76 1
            80   76  77 1

» Japanese version   » Back

KEGG   COMPOUND: C07966
Entry
C07966                      Compound                               
Name
Cerivastatin
Formula
C26H34FNO5
Exact mass
459.2421
Mol weight
459.5503
Structure
Remark
Same as: D07661
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA06 Cerivastatin
      D07661  Cerivastatin (INN)
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
   DG00356  Cerivastatin
    D07661  Cerivastatin
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG00356  Cerivastatin
    D07661  Cerivastatin
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00356  Cerivastatin
     D07661  Cerivastatin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D07661  Cerivastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07661
Other DBs
CAS: 145599-86-6
PubChem: 10167
ChEBI: 3558
NIKKAJI: J934.489F
LinkDB
KCF data

ATOM        33
            1   C8y C    24.6761  -15.9195
            2   C8y C    24.6819  -17.3302
            3   C8y C    23.4578  -15.2259
            4   C8y C    25.8886  -15.2142
            5   C8y C    23.4635  -18.0414
            6   C2b C    25.8828  -18.0181
            7   C8y C    22.2569  -15.9254
            8   C1b C    23.4519  -13.8209
            9   C8x C    27.1010  -15.9195
            10  C8x C    25.8712  -13.8209
            11  N5x N    22.2511  -17.3360
            12  C1c C    23.4578  -19.4405
            13  C2b C    27.0953  -17.3243
            14  C1c C    21.0385  -15.2259
            15  O2a O    22.2452  -13.1273
            16  C8x C    28.3077  -15.2083
            17  C8x C    27.0778  -13.1156
            18  C1a C    22.2511  -20.1400
            19  C1a C    24.6761  -20.1400
            20  C1c C    28.3077  -18.0122
            21  C1a C    21.0385  -13.8209
            22  C1a C    19.8261  -15.9312
            23  C1a C    22.2394  -11.7340
            24  C8y C    28.3077  -13.8093
            25  C1b C    29.5203  -17.3186
            26  O1a O    28.3077  -19.4229
            27  X   F    29.5203  -13.1040
            28  C1c C    30.7327  -18.0064
            29  C1b C    31.9337  -17.3069
            30  O1a O    30.7327  -19.4055
            31  C6a C    33.1461  -18.0005
            32  O6a O    33.1520  -19.3996
            33  O6a O    34.3587  -17.3010
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    8  15 1
            15    9  16 1
            16   10  17 2
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   15  23 1
            23   16  24 2
            24   20  25 1
            25   20  26 1 #Down
            26   24  27 1
            27   25  28 1
            28   28  29 1
            29   28  30 1 #Down
            30   29  31 1
            31   31  32 2
            32   31  33 1
            33    7  11 2
            34   17  24 1

» Japanese version

KEGG   COMPOUND: C05503
Entry
C05503                      Compound                               
Name
Estradiol-17beta 3-glucuronide;
17beta-Estradiol 3-(beta-D-glucuronide)
Formula
C24H32O8
Exact mass
448.2097
Mol weight
448.5061
Structure
Reaction
R03091
Pathway
map00140  Steroid hormone biosynthesis
map04976  Bile secretion
Enzyme
2.4.1.17
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
  ST05 Steroid conjugates
   ST0501 Glucuronides
    C05503  17beta-Estradiol 3-(beta-D-glucuronide)
Other DBs
PubChem: 7856
ChEBI: 175586 36489
LIPIDMAPS: LMST05010007
3DMET: B01867
NIKKAJI: J506.208J
LinkDB
KCF data

ATOM        32
            1   C1y C    32.9217  -16.0523
            2   C1y C    31.7129  -15.3339
            3   C1y C    34.1423  -15.3515
            4   C1x C    32.9217  -17.4539
            5   C8y C    30.4924  -16.0406
            6   C1x C    31.7246  -13.9383
            7   C1z C    34.1480  -13.9557
            8   C1x C    36.5540  -15.3166
            9   C1x C    31.7012  -18.1487
            10  C8y C    30.4866  -17.4422
            11  C8x C    29.2719  -15.3339
            12  C1x C    32.9509  -13.2434
            13  C1y C    35.3685  -13.2668
            14  C1a C    34.1423  -12.5543
            15  C1x C    36.5716  -13.9908
            16  C8x C    29.2719  -18.1430
            17  C8x C    28.0630  -16.0406
            18  O1a O    35.3628  -11.8593
            19  C8y C    28.0573  -17.4422
            20  O2a O    26.8310  -18.1430
            21  C1y C    25.7621  -18.8321
            22  O2x O    24.5359  -18.2012
            23  C1y C    25.7331  -20.1635
            24  C1y C    23.4846  -18.8962
            25  C1y C    24.6118  -20.8467
            26  O1a O    26.8718  -20.7883
            27  C1y C    23.4439  -20.2219
            28  C6a C    22.2642  -18.2713
            29  O1a O    24.6468  -22.1548
            30  O1a O    22.3284  -20.9051
            31  O6a O    22.2875  -16.9633
            32  O6a O    21.1429  -18.9604
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   21  20 1 #Up
            21   21  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   23  26 1 #Down
            26   24  27 1
            27   24  28 1 #Up
            28   25  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31   28  32 2
            32    7  12 1
            33    9  10 1
            34   13  15 1
            35   17  19 1
            36   25  27 1

» Japanese version

KEGG   COMPOUND: C07014
Entry
C07014                      Compound                               
Name
Fluvastatin
Formula
C24H26FNO4
Exact mass
411.1846
Mol weight
411.4659
Structure
Remark
Same as: D07983
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA04 Fluvastatin
      D07983  Fluvastatin (INN)
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
   DG00354  Fluvastatin
    D07983  Fluvastatin
 Metabolizing enzyme substrate
  DG01642  CYP2C9 substrate
   DG00354  Fluvastatin
    D07983  Fluvastatin
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00354  Fluvastatin
     D07983  Fluvastatin
 Metabolizing enzyme inhibitor
  DG01643  CYP2C9 inhibitor
   DG00354  Fluvastatin
    D07983  Fluvastatin
 Transporter substrate
  DG02856  SLCO1B1 substrate
   DG00354  Fluvastatin
    D07983  Fluvastatin
 Transporter inhibitor
  DG02882  ABCB11 inhibitor
   DG00354  Fluvastatin
    D07983  Fluvastatin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D07983  Fluvastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07983
 Drug transporters
  D07983
Other DBs
CAS: 93957-54-1
PubChem: 9227
ChEBI: 38561
NIKKAJI: J360.319I
LinkDB
KCF data

ATOM        30
            1   C8y C    20.9783  -16.8970
            2   C8x C    20.9783  -18.2997
            3   C8x C    22.1706  -19.0011
            4   C8y C    23.4330  -18.2997
            5   C8x C    23.4330  -16.8970
            6   C8x C    22.1706  -16.1957
            7   X   F    19.7861  -16.1957
            8   C8y C    24.6253  -19.0011
            9   C8y C    25.1162  -20.3336
            10  C8y C    26.4488  -20.3336
            11  N4y N    26.8696  -19.0011
            12  C8y C    25.7474  -18.1595
            13  C8x C    24.4149  -21.5259
            14  C8x C    25.1162  -22.7883
            15  C8x C    26.5189  -22.7883
            16  C8x C    27.2203  -21.5259
            17  C2b C    25.7474  -16.7568
            18  C1a C    29.3243  -19.0011
            19  C1c C    28.1320  -18.2997
            20  C1a C    28.1320  -16.8970
            21  C2b C    26.9397  -16.0554
            22  C1c C    26.9397  -14.6528
            23  C1b C    28.1320  -13.9514
            24  C1c C    29.3243  -14.6528
            25  C1b C    30.5165  -13.9514
            26  C6a C    31.7088  -14.6528
            27  O6a O    32.9011  -13.9514
            28  O6a O    31.7088  -16.0554
            29  O1a O    25.7474  -13.9514
            30  O1a O    29.3243  -16.0554
BOND        32
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    8  12 2
            14    9  13 2
            15   13  14 1
            16   14  15 2
            17   15  16 1
            18   10  16 2
            19   12  17 1
            20   18  19 1
            21   11  19 1
            22   19  20 1
            23   17  21 2
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   22  29 1 #Down
            32   24  30 1 #Up

» Japanese version

KEGG   DRUG: Irinotecan
Entry
D08086                      Drug                                   
Name
Irinotecan (INN);
Biotecan (TN)
Formula
C33H38N4O6
Exact mass
586.2791
Mol weight
586.678
Structure
Simcomp
Class
Antineoplastic
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
 DG02970  CES substrate
 DG02924  UGT substrate
  DG03183  UGT1A1 substrate
Remark
Same as: C16641
ATC code: L01CE02
Chemical structure group: DG00726
Product (DG00726): D01061<JP/US>
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Camptothecin [CPD:C01897] derivative
Active form of prodrug: SN-38 [CPD:C11173]
Target
TOP1 [HSA:7150] [KO:K03163]
Metabolism
Enzyme: CES [HSA:1066 221223 23491 8824]; CYP3A4 [HSA:1576], UGT1A1 [HSA:54658]
Interaction
Structure map
map07042  Antineoplastics - agents from natural products
Other map
map00983  Drug metabolism - other enzymes
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CE Topoisomerase 1 (TOP1) inhibitors
     L01CE02 Irinotecan
      D08086  Irinotecan (INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01529  Topoisomerase inhibitor
   DG01526  Topoisomerase I inhibitor
    DG00726  Irinotecan
     D08086  Irinotecan
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00726  Irinotecan
     D08086  Irinotecan
  DG02970  CES substrate
   DG00726  Irinotecan
    D08086  Irinotecan
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    DG00726  Irinotecan
     D08086  Irinotecan
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D08086  Irinotecan (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08086
Prodrugs [br08324.html]
 D08086
Drug groups [BR:br08330]
 Antineoplastic
  DG01529  Topoisomerase inhibitor
   DG01526  Topoisomerase I inhibitor
    DG00726  Irinotecan
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00726  Irinotecan
  DG02970  CES substrate
   DG00726  Irinotecan
  DG02924  UGT substrate
   DG03183  UGT1A1 substrate
    DG00726  Irinotecan
Prodrugs [br08324.html]
 DG00726
Other DBs
CAS: 97682-44-5
PubChem: 96024776
ChEBI: 80630
PDB-CCD: CP0[PDBj]
LigandBox: D08086
NIKKAJI: J261.801J
LinkDB
KCF data

ATOM        43
            1   C8y C    23.4500  -17.5000
            2   C8x C    23.4500  -18.9000
            3   C8x C    24.6400  -19.6000
            4   C8y C    25.8300  -18.9000
            5   C8y C    25.8300  -17.5000
            6   C8x C    24.6400  -16.8000
            7   N5x N    27.0900  -19.6000
            8   C8y C    28.2800  -18.9000
            9   C8y C    28.2800  -17.5000
            10  C8y C    27.0900  -16.8000
            11  O7a O    22.1900  -16.8000
            12  C7a C    21.0000  -17.5000
            13  O6a O    21.0000  -18.9000
            14  N1y N    19.8100  -16.8000
            15  C1x C    19.8100  -15.4700
            16  C1x C    18.5500  -14.7700
            17  C1y C    17.3600  -15.4700
            18  C1x C    17.3600  -16.8000
            19  C1x C    18.5500  -17.5000
            20  N1y N    16.1700  -14.7700
            21  C1x C    16.1700  -13.3700
            22  C1x C    14.9100  -12.6700
            23  C1x C    13.7200  -13.3700
            24  C1x C    13.7200  -14.7700
            25  C1x C    14.9100  -15.4700
            26  C8y C    29.6100  -19.3200
            27  N4y N    30.4500  -18.2000
            28  C1x C    29.6100  -17.0800
            29  C8y C    31.7800  -18.2000
            30  C8y C    32.4800  -19.3900
            31  C8y C    31.8500  -20.5800
            32  C8x C    30.3800  -20.5800
            33  C1z C    32.5500  -21.7700
            34  C7x C    33.8800  -21.7700
            35  O7x O    34.5100  -20.5800
            36  C1x C    33.8100  -19.3900
            37  O5x O    32.4800  -16.9400
            38  O6a O    34.5800  -23.0300
            39  C1b C    27.0900  -15.4700
            40  C1a C    25.8300  -14.7700
            41  C1b C    31.1500  -21.7700
            42  O1a O    32.5500  -23.2400
            43  C1a C    30.4500  -23.0300
BOND        49
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14   12  13 2
            15   12  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22   17  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   20  25 1
            29    8  26 1
            30   26  27 1
            31   27  28 1
            32    9  28 1
            33   27  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   31  33 1
            38   33  34 1
            39   34  35 1
            40   35  36 1
            41   30  36 1
            42   32  26 2
            43   29  37 2
            44   34  38 2
            45   10  39 1
            46   39  40 1
            47   33  41 1 #Down
            48   33  42 1 #Up
            49   41  43 1

» Japanese version   » Back

KEGG   COMPOUND: C02166
Entry
C02166                      Compound                               
Name
Leukotriene C4;
LTC4
Formula
C30H47N3O9S
Exact mass
625.3033
Mol weight
625.7739
Structure
Reaction
R03059 R03867 R09875
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04080  Neuroactive ligand-receptor interaction
map04664  Fc epsilon RI signaling pathway
map04726  Serotonergic synapse
map04976  Bile secretion
map05310  Asthma
Enzyme
2.3.2.2         3.4.19.14       4.4.1.20
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Leukotrienes
    C02166  Leukotriene C4
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0302 Leukotrienes
    C02166  Leukotriene C4
Other DBs
CAS: 72025-60-6
PubChem: 5241
ChEBI: 16978
LIPIDMAPS: LMFA03020003
LipidBank: XPR3201
PDB-CCD: LTX[PDBj]
3DMET: B01543
NIKKAJI: J263.860F
LinkDB
KCF data

ATOM        43
            1   C1c C    21.1634  -14.2917
            2   C1b C    20.5041  -13.1366
            3   N1b N    20.5101  -15.5226
            4   C5a C    22.4876  -14.2917
            5   S2a S    19.1741  -13.1425
            6   C5a C    21.1691  -16.6775
            7   N1b N    23.1643  -15.4526
            8   O5a O    23.1643  -13.1309
            9   C1c C    18.5441  -11.4625
            10  C1b C    20.5158  -17.8268
            11  O5a O    22.4993  -16.6775
            12  C1b C    24.7101  -15.4526
            13  C1c C    19.6875  -10.8033
            14  C2b C    17.3775  -10.7975
            15  C1b C    19.1800  -17.8326
            16  C6a C    25.3693  -16.6775
            17  C1b C    20.8484  -11.4683
            18  O1a O    19.6875   -9.4616
            19  C2b C    16.2282  -11.4625
            20  C1c C    18.5091  -18.9934
            21  O6a O    26.7051  -16.6717
            22  O6a O    24.7101  -17.8268
            23  C1b C    22.0033  -10.8033
            24  C2b C    15.0733  -10.7975
            25  C6a C    17.1791  -18.9934
            26  N1a N    19.1858  -20.1426
            27  C1b C    23.1584  -11.4683
            28  C2b C    13.9124  -11.4566
            29  O6a O    16.5141  -17.8383
            30  O6a O    16.5141  -20.1485
            31  C6a C    24.3135  -10.8092
            32  C2b C    12.7573  -10.7975
            33  O6a O    25.4684  -11.4742
            34  O6a O    24.3135   -9.4325
            35  C2b C    11.4273  -10.8033
            36  C1b C    10.2898  -13.0375
            37  C2b C    11.3456  -15.3184
            38  C2b C    12.6758  -15.3125
            39  C1b C    13.8250  -14.6358
            40  C1b C    14.9975  -15.3008
            41  C1b C    16.1407  -14.6241
            42  C1b C    17.3075  -15.2834
            43  C1a C    18.2584  -14.4199
BOND        42
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     9   5 1 #Down
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   16  22 2
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   20  26 1 #Down
            26   23  27 1
            27   24  28 2
            28   25  29 1
            29   25  30 2
            30   27  31 1
            31   28  32 1
            32   31  33 1
            33   31  34 2
            34   32  35 2
            35   35  36 1
            36   36  37 1
            37   37  38 2
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   41  42 1
            42   42  43 1

» Japanese version

KEGG   DRUG: Olmesartan
Entry
D05246                      Drug                                   
Name
Olmesartan (USAN/INN)
Formula
C24H26N6O3
Exact mass
446.2066
Mol weight
446.5016
Structure
Simcomp
Class
Cardiovascular agent
 DG01925  Renin-angiotensin system inhibitor
  DG01495  Angiotensin II receptor antagonist
Transporter substrate
 DG01665  ABCB1 substrate
 DG02861  ABCC2 substrate
 DG01913  ABCG2 substrate
Remark
Same as: C21543
Chemical structure group: DG01544
Product (DG01544): D01204<JP/US>
Efficacy
Antihypertensive, Angiotensin II receptor antagonist
Comment
Treatment of hypertension
Target
AGTR1 [HSA:185] [KO:K04166]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
hsa04614  Renin-angiotensin system
Metabolism
Transporter: ABCC2 [HSA:1244], ABCB1 [HSA:5243], ABCG2 [HSA:9429]
Interaction
Structure map
map07229  Angiotensin receptor and endothelin receptor antagonists
Other map
map04976  Bile secretion
Brite
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01925  Renin-angiotensin system inhibitor
   DG01495  Angiotensin II receptor antagonist
    DG01544  Olmesartan
     D05246  Olmesartan
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01544  Olmesartan
    D05246  Olmesartan
  DG02861  ABCC2 substrate
   DG01544  Olmesartan
    D05246  Olmesartan
  DG01913  ABCG2 substrate
   DG01544  Olmesartan
    D05246  Olmesartan
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Angiotensin
    AGTR1
     D05246  Olmesartan (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D05246
Prodrugs [br08324.html]
 D05246
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01925  Renin-angiotensin system inhibitor
   DG01495  Angiotensin II receptor antagonist
    DG01544  Olmesartan
 Transporter substrate
  DG01665  ABCB1 substrate
   DG01544  Olmesartan
  DG02861  ABCC2 substrate
   DG01544  Olmesartan
  DG01913  ABCG2 substrate
   DG01544  Olmesartan
Other DBs
CAS: 144689-24-7
PubChem: 47206963
PDB-CCD: OLM[PDBj]
LigandBox: D05246
NIKKAJI: J715.876I
LinkDB
KCF data

ATOM        33
            1   C1d C    30.1124  -16.1644
            2   C8y C    29.4120  -14.9513
            3   O1a O    29.4120  -17.3776
            4   C6a C    27.3107  -16.1644
            5   O6a O    28.0112  -17.3776
            6   C8y C    28.0112  -14.9513
            7   C1b C    26.3656  -12.9132
            8   C8y C    25.1490  -13.6075
            9   N4y N    27.5753  -13.6198
            10  N5x N    29.8481  -13.6198
            11  C8y C    28.7116  -12.7933
            12  C8x C    23.9417  -12.8984
            13  C8x C    22.7250  -13.5926
            14  C8y C    22.7178  -14.9934
            15  C8x C    23.9275  -15.7000
            16  C8x C    25.1443  -15.0058
            17  C8y C    21.5012  -15.6877
            18  C8y C    20.2956  -14.9759
            19  C8x C    19.0790  -15.6703
            20  C8x C    19.1419  -17.0711
            21  C8x C    20.2815  -17.7776
            22  C8x C    21.4982  -17.0833
            23  C8y C    20.3062  -13.5751
            24  N5x N    21.4481  -12.7573
            25  N5x N    21.0251  -11.4219
            26  N5x N    19.6244  -11.4117
            27  N4x N    19.1816  -12.7405
            28  C1a C    31.0959  -15.1634
            29  C1a C    31.0959  -17.1516
            30  O6a O    25.9099  -16.1644
            31  C1b C    28.7116  -11.3925
            32  C1b C    27.4984  -10.6921
            33  C1a C    26.2851  -11.3925
BOND        36
            1    12  13 1
            2    13  14 2
            3    14  15 1
            4    15  16 2
            5    16   8 1
            6     4   6 1
            7    14  17 1
            8     7   8 1
            9     7   9 1
            10   17  18 2
            11   18  19 1
            12   19  20 2
            13   20  21 1
            14   21  22 2
            15   22  17 1
            16    1   2 1
            17   18  23 1
            18    2  10 1
            19   10  11 2
            20   11   9 1
            21   23  24 2
            22   24  25 1
            23   25  26 2
            24   26  27 1
            25   27  23 1
            26    9   6 1
            27    6   2 2
            28    1  28 1
            29    1   3 1
            30    1  29 1
            31    4  30 2
            32    4   5 1
            33   11  31 1
            34   31  32 1
            35    8  12 2
            36   32  33 1

» Japanese version   » Back

KEGG   COMPOUND: C08439
Entry
C08439                      Compound                               
Name
Phalloidin;
Phalloidine
Formula
C35H48N8O11S
Exact mass
788.3163
Mol weight
788.8676
Structure
Pathway
map04976  Bile secretion
Brite
Natural toxins [BR:br08009]
 Fungal toxins
  Mushroom toxins
   Cyclic peptides
    C08439  Phalloidin
Other DBs
CAS: 17466-45-4
PubChem: 10633
ChEBI: 8040
KNApSAcK: C00001519
NIKKAJI: J152.082B
LinkDB
KCF data

ATOM        55
            1   C8y C    25.9177  -19.6177
            2   C8y C    27.1891  -20.2301
            3   C8y C    24.9496  -20.6441
            4   C1x C    27.1600  -19.0578
            5   C8y C    26.9909  -21.6182
            6   C8x C    28.4897  -19.7051
            7   N4x N    25.6202  -21.8805
            8   S2x S    23.5440  -20.6441
            9   C1y C    27.1600  -17.6581
            10  C8x C    28.1048  -22.4812
            11  C8x C    29.5979  -20.5624
            12  C1x C    23.5440  -21.9798
            13  C5x C    28.3730  -16.9582
            14  N1x N    25.9468  -16.9640
            15  C8x C    29.4054  -21.9505
            16  C1y C    24.7572  -22.9770
            17  N1x N    29.5803  -17.6522
            18  O5x O    28.3614  -15.5527
            19  C5x C    24.7338  -17.6698
            20  C5x C    23.4041  -22.9653
            21  N1x N    25.9177  -23.6535
            22  C1y C    30.7526  -18.3170
            23  C1y C    23.5208  -16.9699
            24  O5x O    24.7279  -19.0695
            25  N1y N    21.0479  -21.1808
            26  O5x O    22.7276  -24.1318
            27  C5x C    27.0842  -22.9770
            28  C5x C    31.4174  -19.4835
            29  C1b C    31.9132  -17.6407
            30  N1x N    22.3076  -17.6755
            31  C1a C    23.5208  -15.5761
            32  C1y C    21.1003  -19.7694
            33  C1x C    19.7882  -21.6239
            34  C1y C    28.2448  -23.6535
            35  O5x O    27.0726  -24.3184
            36  N1x N    30.7526  -20.6500
            37  O5x O    32.5780  -19.4543
            38  C1d C    33.0797  -18.3113
            39  C5x C    22.3076  -19.0695
            40  C1x C    19.7589  -19.3552
            41  C1y C    18.9425  -20.5100
            42  N1x N    29.4054  -22.9770
            43  C1c C    28.2448  -24.9891
            44  C1y C    31.4234  -21.8106
            45  C1b C    34.2403  -17.6347
            46  C1a C    33.7738  -20.2127
            47  O1a O    34.4503  -19.1861
            48  O5x O    23.5208  -19.7694
            49  O1a O    17.5369  -20.4983
            50  C5x C    30.7526  -22.9770
            51  C1a C    27.0842  -25.6598
            52  O1a O    29.4054  -25.6657
            53  C1a C    32.7238  -22.1546
            54  O1a O    35.4066  -18.2996
            55  O5x O    31.4174  -24.1376
BOND        59
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1
            30   23  31 1 #Up
            31   25  32 1
            32   25  33 1
            33   27  34 1
            34   27  35 2
            35   28  36 1
            36   28  37 2
            37   29  38 1
            38   30  39 1
            39   32  40 1
            40   33  41 1
            41   34  42 1
            42   34  43 1
            43   36  44 1
            44   38  45 1
            45   38  46 1 #Up
            46   38  47 1 #Down
            47   39  48 2
            48   41  49 1 #Up
            49   42  50 1
            50   43  51 1
            51   43  52 1 #Up
            52   44  53 1 #Up
            53   45  54 1
            54   50  55 2
            55    5   7 1
            56   11  15 1
            57   32  39 1
            58   40  41 1
            59   44  50 1

» Japanese version

KEGG   COMPOUND: C01844
Entry
C01844                      Compound                               
Name
Pravastatin
Formula
C23H36O7
Exact mass
424.2461
Mol weight
424.5277
Structure
Remark
Same as: D08410
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C10 LIPID MODIFYING AGENTS
   C10A LIPID MODIFYING AGENTS, PLAIN
    C10AA HMG CoA reductase inhibitors
     C10AA03 Pravastatin
      D08410  Pravastatin (INN)
Drug groups [BR:br08330]
 Hypolipidemic agent
  DG01660  HMG-CoA reductase inhibitor
   DG00353  Pravastatin
    D08410  Pravastatin
 Transporter substrate
  DG02861  ABCC2 substrate
   DG00353  Pravastatin
    D08410  Pravastatin
  DG02856  SLCO1B1 substrate
   DG00353  Pravastatin
    D08410  Pravastatin
  DG02933  SLCO2B1 substrate
   DG00353  Pravastatin
    D08410  Pravastatin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    HMGCR
     D08410  Pravastatin (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D08410
Other DBs
CAS: 81093-37-0
PubChem: 4962
ChEBI: 63618
LIPIDMAPS: LMFA05000695
KNApSAcK: C00000565
NIKKAJI: J139.432K
LinkDB
KCF data

ATOM        30
            1   C1y C    23.7290  -21.7347
            2   C1y C    24.9524  -21.0175
            3   C1y C    22.5059  -21.0368
            4   C2y C    23.7290  -23.1437
            5   C1y C    26.1818  -21.7219
            6   C1b C    24.9459  -19.6214
            7   C1x C    21.3019  -21.7347
            8   O7a O    22.5696  -19.6471
            9   C2x C    22.5059  -23.8545
            10  C2x C    24.9587  -23.8482
            11  C2x C    26.1883  -23.1501
            12  C1a C    27.3858  -21.0240
            13  C1b C    26.1177  -18.8849
            14  C1y C    21.3019  -23.1437
            15  C7a C    21.3019  -18.9490
            16  C1c C    26.1371  -17.5273
            17  O1a O    20.0916  -23.8354
            18  C1c C    19.9891  -19.5510
            19  O6a O    21.2956  -17.5529
            20  C1b C    27.3411  -16.8229
            21  O1a O    24.9267  -16.8357
            22  C1b C    18.7852  -18.8529
            23  C1a C    19.9891  -20.9406
            24  C1c C    27.4046  -15.4268
            25  C1a C    17.5812  -19.5510
            26  C1b C    26.1114  -14.7352
            27  O1a O    28.5386  -14.7287
            28  C6a C    26.1177  -13.3390
            29  O6a O    27.3346  -12.6539
            30  O6a O    24.9139  -12.6411
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   13  16 1
            16   14  17 1 #Up
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   16  21 1 #Up
            21   18  22 1
            22   18  23 1 #Up
            23   20  24 1
            24   22  25 1
            25   24  26 1
            26   24  27 1 #Down
            27   26  28 1
            28   28  29 1
            29   28  30 2
            30    9  14 1
            31   10  11 2

» Japanese version

KEGG   COMPOUND: C06688
Entry
C06688                      Compound                               
Name
Rifampicin;
Rifampin
Formula
C43H58N4O12
Exact mass
822.4051
Mol weight
822.9402
Structure
Remark
Same as: D00211
Reaction
R11151 R11152 R11964
Pathway
map04976  Bile secretion
Enzyme
1.14.13.211     2.7.9.6
Brite
Compounds with biological roles [BR:br08001]
 Antibiotics
  Polyketides and nonribosomal peptides
   Ansamycins
    C06688  Rifampicin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J04 ANTIMYCOBACTERIALS
   J04A DRUGS FOR TREATMENT OF TUBERCULOSIS
    J04AB Antibiotics
     J04AB02 Rifampicin
      D00211  Rifampin (USP) <JP/US>
USP drug classification [BR:br08302]
 Antimycobacterials
  Antituberculars
   Rifampin
    D00211  Rifampin (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  61  Antibiotics
   616  Acting mainly on acid-fast bacteria
    6164  Rifampicins
     D00211  Rifampin (USP); Rifampicin (JP18/INN)
Drug groups [BR:br08330]
 Antibacterial
  DG01966  Antitubercular
   DG01598  Rifamycin antibiotic
    DG00639  Rifampicin
     D00211  Rifampin
 Metabolizing enzyme inducer
  DG02853  CYP3A/CYP3A4 inducer
   DG01635  CYP3A4 inducer
    DG00639  Rifampicin
     D00211  Rifampin
  DG03195  UGT inducer
   DG00639  Rifampicin
    D00211  Rifampin
 Transporter inhibitor
  DG02865  SLCO1B1 inhibitor
   DG00639  Rifampicin
    D00211  Rifampin
  DG02907  SLCO1B3 inhibitor
   DG00639  Rifampicin
    D00211  Rifampin
 Transporter inducer
  DG01893  ABCB1 inducer
   DG00639  Rifampicin
    D00211  Rifampin
Antimicrobials [BR:br08307]
 Antibacterials
  Nucleic acid synthesis inhibitor
   Rifamycin
    D00211  Rifampin (USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00211  Rifampicin
  D00211  Rifampicin capsules
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00211
 Drug transporters
  D00211
Other DBs
CAS: 13292-46-1
PubChem: 8913
ChEBI: 28077
PDB-CCD: RFP[PDBj]
3DMET: B02089
NIKKAJI: J2.736G
LinkDB
KCF data

ATOM        59
            1   C1c C    28.4218  -13.6612
            2   C1c C    28.4218  -15.0783
            3   O1a O    30.7837  -15.0109
            4   C1c C    30.7837  -13.6612
            5   C1c C    29.5690  -12.9864
            6   C2b C    33.0781  -13.6612
            7   C1c C    31.9309  -12.9864
            8   C5a C    34.2927  -15.7532
            9   C2c C    35.4400  -15.0783
            10  C2b C    35.4400  -13.6612
            11  C2b C    34.2927  -12.9864
            12  C1a C    31.9309  -11.6367
            13  C1a C    29.5690  -11.6367
            14  O1a O    27.2746  -12.9864
            15  C1a C    36.5872  -15.7532
            16  O5a O    33.1455  -15.0783
            17  N1b N    34.2927  -17.3728
            18  C1c C    27.2746  -15.7532
            19  O7a O    26.1274  -15.0783
            20  C1c C    27.2746  -17.3728
            21  C8y C    33.1455  -18.0476
            22  C8y C    33.1455  -19.3973
            23  C8y C    31.9309  -17.3728
            24  C8y C    30.7837  -18.0476
            25  C8y C    30.7837  -19.3973
            26  C8y C    31.9309  -20.0721
            27  C8y C    29.6364  -17.3728
            28  C8y C    28.4218  -18.0476
            29  C8y C    28.4218  -19.3973
            30  C8y C    29.6364  -20.0721
            31  O1a O    31.9309  -16.0231
            32  O1a O    29.6364  -16.0231
            33  C1a C    27.2746  -13.9987
            34  C7a C    24.9126  -14.4035
            35  C1a C    23.7654  -15.0783
            36  O6a O    24.9126  -13.0538
            37  C1c C    26.1274  -18.0476
            38  O2a O    24.9801  -17.3728
            39  C2b C    26.1274  -19.3973
            40  C1a C    26.1274  -16.4280
            41  C1a C    23.8329  -18.0476
            42  C2b C    24.9801  -20.0721
            43  O2a O    24.9801  -21.4218
            44  O2x O    27.2746  -20.0721
            45  C1z C    27.2746  -21.4218
            46  C5x C    29.6364  -21.4218
            47  C1a C    27.2746  -22.7714
            48  C1a C    28.4218  -16.6979
            49  O1a O    31.9309  -21.4218
            50  O5x O    30.7162  -22.0966
            51  C2b C    34.3237  -20.0910
            52  N2b N    35.5190  -19.4142
            53  N1y N    36.6904  -20.1036
            54  C1x C    36.6786  -21.4908
            55  C1x C    37.8820  -22.1992
            56  N1y N    39.0973  -21.5114
            57  C1x C    39.1090  -20.1242
            58  C1x C    37.9057  -19.4157
            59  C1a C    40.3062  -22.2232
BOND        63
            1     1   2 1
            2     4   3 1 #Down
            3     4   5 1
            4     1   5 1
            5     6   7 1
            6     4   7 1
            7     8   9 1
            8     9  10 2
            9    10  11 1
            10    6  11 2
            11    7  12 1 #Up
            12    5  13 1 #Down
            13    1  14 1 #Down
            14    9  15 1
            15    8  16 2
            16    8  17 1
            17    2  18 1
            18   18  19 1 #Up
            19   18  20 1
            20   17  21 1
            21   21  22 1
            22   21  23 2
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   24  27 2
            27   27  28 1
            28   28  29 2
            29   29  30 1
            30   25  30 2
            31   23  31 1
            32   27  32 1
            33    2  33 1 #Up
            34   19  34 1
            35   34  35 1
            36   34  36 2
            37   26  22 2
            38   20  37 1
            39   37  38 1 #Down
            40   37  39 1
            41   20  40 1 #Down
            42   38  41 1
            43   39  42 2
            44   42  43 1
            45   29  44 1
            46   44  45 1
            47   43  45 1
            48   30  46 1
            49   45  46 1
            50   45  47 1 #Down
            51   28  48 1
            52   26  49 1
            53   50  46 2
            54   22  51 1
            55   51  52 2
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   53  58 1
            63   56  59 1

» Japanese version

KEGG   COMPOUND: C05963
Entry
C05963                      Compound                               
Name
Thromboxane B2;
TXB2
Formula
C20H34O6
Exact mass
370.2355
Mol weight
370.4804
Structure
Reaction
R03878 R05060
Pathway
map00590  Arachidonic acid metabolism
map01100  Metabolic pathways
map04726  Serotonergic synapse
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Lipids
  Eicosanoids
   Thromboxanes
    C05963  Thromboxane B2
Lipids [BR:br08002]
 FA  Fatty acyls
  FA03 Eicosanoids
   FA0303 Thromboxanes
    C05963  Thromboxane B2
Other DBs
CAS: 54397-85-2
PubChem: 8247
ChEBI: 182522 28728
LIPIDMAPS: LMFA03030002 LMFA03030010
LipidBank: XPR2101
3DMET: B01937
NIKKAJI: J37.201C
LinkDB
KCF data

ATOM        26
            1   C1y C    22.6072  -17.2432
            2   C1y C    22.5955  -18.6416
            3   C1y C    21.3952  -16.5323
            4   C1b C    23.8192  -16.5381
            5   O2x O    21.3719  -19.3409
            6   C2b C    23.8018  -19.3409
            7   C1x C    20.1714  -17.2140
            8   O1a O    21.3836  -15.1104
            9   C2b C    25.0313  -17.2432
            10  C1y C    20.1657  -18.6183
            11  C2b C    25.0138  -18.6416
            12  C2b C    26.2492  -16.5440
            13  O1a O    18.9478  -19.3176
            14  C1c C    26.2143  -19.3468
            15  C1b C    26.2376  -15.1395
            16  C1b C    27.4262  -18.6475
            17  O1a O    26.2083  -20.7454
            18  C1b C    27.4496  -14.4402
            19  C1b C    28.6384  -19.3526
            20  C1b C    27.4496  -13.0417
            21  C1b C    29.8504  -18.6592
            22  C6a C    28.6501  -12.3426
            23  C1b C    31.0509  -19.3642
            24  O6a O    28.6441  -10.9498
            25  O6a O    29.8563  -13.0359
            26  C1a C    32.2629  -18.6825
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    6  11 2
            11    9  12 2
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26    7  10 1

» Japanese version

KEGG   DRUG: Valsartan
Entry
D00400                      Drug                                   
Name
Valsartan (JP18/USP/INN);
Diovan (TN)
Product
DIOVAN (Novartis Pharmaceuticals Corporation), DIOVAN (PD-Rx Pharmaceuticals), DIOVAN (PD-Rx Pharmaceuticals), DIOVAN (PD-Rx Pharmaceuticals)
  Generic
VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (A-S Medication Solutions), VALSARTAN (Alembic Pharmaceuticals), VALSARTAN (Alembic Pharmaceuticals Limited), VALSARTAN (American Health Packaging), VALSARTAN (Amneal Pharmaceuticals LLC), VALSARTAN (Aphena Pharma Solutions - Tennessee), VALSARTAN (Ascend Laboratories), VALSARTAN (Aurobindo Pharma Limited), VALSARTAN (AvKARE), VALSARTAN (AvPAK), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Bryant Ranch Prepack), VALSARTAN (Camber Pharmaceuticals), VALSARTAN (Camber Pharmaceuticals), VALSARTAN (Direct_Rx), VALSARTAN (Direct_Rx), VALSARTAN (Direct_Rx), VALSARTAN (Direct_Rx), VALSARTAN (Dr. Reddy's Laboratories Limited), VALSARTAN (Jubilant Cadista Pharmaceuticals), VALSARTAN (Lifsa Drugs LLC), VALSARTAN (Lupin Pharmaceuticals), VALSARTAN (Macleods Pharmaceuticals Limited), VALSARTAN (Medsource Pharmaceuticals), VALSARTAN (Medsource Pharmaceuticals), VALSARTAN (Mylan Pharmaceuticals), VALSARTAN (Ohm Laboratories), VALSARTAN (Proficient Rx LP), VALSARTAN (Proficient Rx LP), VALSARTAN (SQUARE PHARMACEUTICALS LIMITED), VALSARTAN (ScieGen Pharmaceuticals), VALSARTAN (Solco Healthcare US), VALSARTAN (Unichem Pharmaceuticals (USA))
Formula
C24H29N5O3
Exact mass
435.227
Mol weight
435.5188
Structure
Class
Cardiovascular agent
 DG01925  Renin-angiotensin system inhibitor
  DG01495  Angiotensin II receptor antagonist
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
Transporter substrate
 DG02861  ABCC2 substrate
 DG02856  SLCO1B1 substrate
 DG02932  SLCO1B3 substrate
Remark
Therapeutic category: 2149
ATC code: C09CA03
Product: D00400<JP/US>
Product (mixture): D09197<JP/US> D09745<JP/US> D10286<US> D10525<JP>
Efficacy
Antihypertensive, Angiotensin II receptor antagonist
  Disease
Hypertension [DS:H01633]
Target
AGTR1 [HSA:185] [KO:K04166]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
hsa04614  Renin-angiotensin system
Metabolism
Enzyme: CYP2C9 [HSA:1559]
Transporter: SLCO1B1 [HSA:10599], SLCO1B3 [HSA:28234], ABCC2 [HSA:1244]
Interaction
Structure map
map07229  Angiotensin receptor and endothelin receptor antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C09 AGENTS ACTING ON THE RENIN-ANGIOTENSIN SYSTEM
   C09C ANGIOTENSIN II RECEPTOR BLOCKERS (ARBs), PLAIN
    C09CA Angiotensin II receptor blockers, plain
     C09CA03 Valsartan
      D00400  Valsartan (JP18/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Angiotensin II Receptor Antagonists
   Valsartan
    D00400  Valsartan (JP18/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   214  Antihypertensives
    2149  Others
     D00400  Valsartan (JP18/USP/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01925  Renin-angiotensin system inhibitor
   DG01495  Angiotensin II receptor antagonist
    D00400  Valsartan
 Metabolizing enzyme substrate
  DG01642  CYP2C9 substrate
   D00400  Valsartan
 Transporter substrate
  DG02861  ABCC2 substrate
   D00400  Valsartan
  DG02856  SLCO1B1 substrate
   D00400  Valsartan
  DG02932  SLCO1B3 substrate
   D00400  Valsartan
Drug classes [BR:br08332]
 Cardiovascular agent
  DG01925  Renin-angiotensin system inhibitor
   D00400  Valsartan
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Angiotensin
    AGTR1
     D00400  Valsartan (JP18/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00400  Valsartan
  D00400  Valsartan tablets
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00400
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00400
 Drug transporters
  D00400
Other DBs
CAS: 137862-53-4
PubChem: 7847466
ChEBI: 9927
PDB-CCD: U35[PDBj]
LigandBox: D00400
NIKKAJI: J550.722G
LinkDB
KCF data

ATOM        32
            1   C8x C    19.4226  -22.2154
            2   C8x C    19.4226  -23.6234
            3   C8x C    20.6194  -24.3274
            4   C8x C    21.8865  -23.6234
            5   C8y C    21.8865  -22.2154
            6   C8y C    20.6194  -21.5115
            7   C8y C    23.0833  -21.5115
            8   C8x C    24.2801  -22.2154
            9   C8x C    25.5472  -21.5115
            10  C8y C    25.5472  -20.1035
            11  C8x C    24.3504  -19.3995
            12  C8x C    23.0833  -20.1035
            13  C8y C    20.6194  -20.1035
            14  N4x N    21.7457  -19.2587
            15  N5x N    21.3233  -17.9916
            16  N5x N    19.9154  -17.9916
            17  N5x N    19.4930  -19.2587
            18  C1b C    26.7440  -19.3995
            19  N1c N    26.7440  -17.9916
            20  C1c C    27.9407  -17.2876
            21  C5a C    25.5472  -17.2876
            22  O5a O    24.3504  -17.9916
            23  C1b C    25.5472  -15.8797
            24  C1b C    24.3504  -15.1757
            25  C1b C    24.3504  -13.7677
            26  C1a C    23.1537  -13.0637
            27  C6a C    29.1375  -17.9916
            28  O6a O    30.3343  -17.2876
            29  O6a O    29.1375  -19.3995
            30  C1c C    27.9407  -15.8797
            31  C1a C    26.7440  -15.1757
            32  C1a C    29.1375  -15.1757
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    6  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   13  17 2
            20   10  18 1
            21   18  19 1
            22   19  20 1
            23   19  21 1
            24   21  22 2
            25   21  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
            29   20  27 1
            30   27  28 2
            31   27  29 1
            32   20  30 1 #Up
            33   30  31 1
            34   30  32 1

» Japanese version   » Back

KEGG   COMPOUND: C16114
Entry
C16114                      Compound                               
Name
Cholecystokinin-8;
CCK-8
Sequence
Asp O-Sulfo-Tyr Met Gly Trp Met Asp Phe-NH2
  Organism
Homo sapiens [HSA:885]
  Type
Peptide
Pathway
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Hormones and transmitters
  Peptide hormones
   Cholecystokinin
    C16114  Cholecystokinin-8
Bioactive peptides [BR:br08005]
 Non-endocrine glands secretion peptides
  Gut peptide
   C16114  Cholecystokinin-8
Other DBs
PubChem: 47205424
ChEBI: 80327
NIKKAJI: J236.060H
LinkDB

» Japanese version

KEGG   COMPOUND: C06956
Entry
C06956                      Compound                               
Name
Digoxin
Formula
C41H64O14
Exact mass
780.4296
Mol weight
780.9385
Structure
Remark
Same as: D00298
Pathway
map04976  Bile secretion
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  23-Carbon atoms
   Cardanolide derivatives
    C06956  Digoxin
Lipids [BR:br08002]
 ST  Sterol lipids
  ST01 Sterols
   ST0112 Cardanolides and derivatives
    C06956  Digoxin
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Cardanolide
    C06956  Digoxin
Glycosides [BR:br08021]
 O-glycosides
  Cardiac glycosides
   C06956  Digoxin
Natural toxins [BR:br08009]
 Phytotoxins
  Glycosides
   Cardiac glycosides
    C06956  Digoxin
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01A CARDIAC GLYCOSIDES
    C01AA Digitalis glycosides
     C01AA05 Digoxin
      D00298  Digoxin (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Antiarrhythmics
   Vaughn Williams-Class V
    Digoxin
     D00298  Digoxin (JP18/USP)
  Cardiovascular Agents, Other
   Digoxin
    D00298  Digoxin (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2113  Digitalis
     D00298  Digoxin (JP18/USP)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01698  Cardiac glycoside
    DG01697  Digitalis cardiac glycoside
     D00298  Digoxin
  DG01653  Antiarrhythmics
   D00298  Digoxin
 Transporter substrate
  DG01665  ABCB1 substrate
   D00298  Digoxin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP1A
     D00298  Digoxin (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00298  Digoxin
  D00298  Digoxin tablets
  D00298  Digoxin injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D00298
Other DBs
CAS: 20830-75-5
PubChem: 9171
ChEBI: 4551
LIPIDMAPS: LMST01120023
KNApSAcK: C00003618
PDB-CCD: DGX[PDBj]
3DMET: B05234
NIKKAJI: J4.082G
LinkDB
KCF data

ATOM        55
            1   O2a O    31.3316  -18.7733
            2   C1y C    32.5243  -18.0012
            3   C1x C    33.7354  -18.7005
            4   C1y C    34.9465  -18.0012
            5   C1z C    34.9465  -16.6027
            6   C1x C    33.7354  -15.9035
            7   C1x C    32.5243  -16.6027
            8   C1x C    36.1577  -18.7005
            9   C1x C    37.3688  -18.0012
            10  C1y C    37.3688  -16.6027
            11  C1y C    36.1577  -15.9035
            12  C1z C    38.5799  -15.9035
            13  C1z C    38.5799  -14.5050
            14  C1y C    37.3688  -13.8057
            15  C1x C    36.1577  -14.5050
            16  C1x C    39.9100  -16.3356
            17  C1x C    40.7320  -15.2042
            18  C1y C    39.9100  -14.0729
            19  C2y C    40.3487  -12.7213
            20  C2x C    41.7579  -12.7496
            21  C7x C    42.2219  -11.4223
            22  O7x O    41.1031  -10.5709
            23  C1x C    39.9477  -11.3717
            24  O6a O    43.5454  -11.0249
            25  C1a C    38.5799  -13.1065
            26  O1a O    38.5799  -17.3020
            27  C1a C    34.9465  -15.2042
            28  C1y C    30.0807  -18.1338
            29  O2x O    30.0807  -16.7353
            30  C1y C    28.8695  -16.0361
            31  C1y C    27.6584  -16.7353
            32  C1y C    27.6584  -18.1338
            33  C1x C    28.8695  -18.8331
            34  O2a O    26.4473  -16.0361
            35  C1y C    25.2361  -16.7353
            36  O2x O    25.2361  -18.1338
            37  O1a O    26.4473  -18.8331
            38  C1x C    24.0250  -16.0361
            39  C1y C    22.8139  -16.7353
            40  C1y C    22.8139  -18.1338
            41  C1y C    24.0250  -18.8331
            42  O1a O    21.6027  -16.0361
            43  O2x O    20.3916  -16.7353
            44  C1y C    20.3916  -18.1338
            45  O2a O    21.6027  -18.8331
            46  C1y C    19.1805  -16.0361
            47  C1y C    17.9693  -16.7353
            48  C1y C    17.9693  -18.1338
            49  C1x C    19.1805  -18.8331
            50  O1a O    16.7582  -16.0361
            51  O1a O    16.7582  -18.8331
            52  C1a C    28.8692  -14.6184
            53  C1a C    24.0246  -20.2119
            54  C1a C    19.1806  -14.6182
            55  O1a O    37.3688  -12.4057
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     2   7 1
            8     4   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    5  11 1
            13   10  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   11  15 1
            18   12  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22   18  19 1 #Up
            23   19  20 2
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   19  23 1
            28   21  24 2
            29   13  25 1 #Up
            30   12  26 1 #Up
            31    5  27 1 #Up
            32   28   1 1 #Up
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   31  32 1
            37   32  33 1
            38   28  33 1
            39   31  34 1 #Down
            40   35  34 1 #Down
            41   35  36 1
            42   32  37 1 #Down
            43   35  38 1
            44   38  39 1
            45   39  40 1
            46   40  41 1
            47   36  41 1
            48   39  42 1 #Up
            49   43  44 1
            50   44  45 1 #Up
            51   40  45 1 #Up
            52   43  46 1
            53   46  47 1
            54   47  48 1
            55   48  49 1
            56   44  49 1
            57   47  50 1 #Down
            58   48  51 1 #Down
            59   30  52 1 #Up
            60   41  53 1 #Down
            61   46  54 1 #Up
            62   14  55 1 #Up

» Japanese version

KEGG   COMPOUND: C11231
Entry
C11231                      Compound                               
Name
Docetaxel anhydrous;
Docetaxel
Formula
C43H53NO14
Exact mass
807.3466
Mol weight
807.8792
Structure
Remark
Same as: D07866
Pathway
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CD Taxanes
     L01CD02 Docetaxel
      D07866  Docetaxel (JAN/INN) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D07866  Docetaxel (JAN/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00694  Docetaxel
     D07866  Docetaxel
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D07866  Docetaxel (JAN/INN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D07866
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07866
Other DBs
CAS: 114977-28-5
PubChem: 13410
ChEBI: 4672
PDB-CCD: TXL[PDBj]
NIKKAJI: J314.049K
LinkDB
KCF data

ATOM        58
            1   C1y C    35.3093  -13.7561
            2   C1z C    36.4071  -14.3852
            3   C1y C    34.5140  -14.6201
            4   C1z C    35.3093  -12.4807
            5   C1y C    37.5117  -13.7561
            6   C1x C    37.5577  -15.1174
            7   O7a O    36.3958  -16.6583
            8   C1z C    32.0549  -14.6030
            9   O7a O    34.5314  -16.9308
            10  C5x C    33.6398  -11.4162
            11  C1y C    36.4071  -11.8516
            12  C1a C    34.9827  -11.2112
            13  O2x O    38.5810  -14.4825
            14  C1x C    37.5117  -12.4807
            15  C7a C    37.5864  -17.3502
            16  C1z C    32.0549  -13.3276
            17  C1x C    30.9504  -15.2435
            18  O1a O    32.0376  -15.8438
            19  C7a C    33.4220  -17.5485
            20  C1y C    30.9562  -11.4218
            21  O5x O    33.6559  -10.0274
            22  O1a O    36.4128  -10.5763
            23  C1a C    38.7814  -16.6810
            24  O6a O    37.5749  -18.7289
            25  C2y C    30.9504  -12.6984
            26  C1a C    33.1184  -12.3489
            27  C1a C    33.1129  -13.8193
            28  C1y C    29.8526  -14.6030
            29  C8y C    33.4048  -18.8237
            30  O6a O    32.3291  -16.8964
            31  O1a O    29.8583  -10.7815
            32  C2y C    29.8526  -13.3276
            33  O7a O    28.3938  -15.3294
            34  C1a C    28.7549  -12.4240
            35  C7a C    27.2558  -14.6716
            36  C1c C    26.1065  -15.3353
            37  O6a O    27.2558  -13.3506
            38  C1c C    24.9561  -14.6716
            39  O1a O    26.1065  -16.6563
            40  C8y C    23.8124  -15.3353
            41  N1b N    24.9561  -13.3506
            42  C8x C    22.6632  -14.6716
            43  C8x C    23.8124  -16.6563
            44  C7a C    23.8068  -12.6927
            45  C8x C    21.5126  -15.3353
            46  C8x C    22.6632  -17.3256
            47  O7a O    23.8068  -11.3714
            48  O6a O    22.6632  -13.3506
            49  C8x C    21.5126  -16.6563
            50  C1d C    22.6334  -10.6927
            51  C1a C    22.6334   -9.3359
            52  C1a C    21.4532  -11.3714
            53  C1a C    21.4437  -10.0089
            54  C8x C    32.2078  -19.4937
            55  C8x C    32.1894  -20.8697
            56  C8x C    33.3718  -21.5737
            57  C8x C    34.5689  -20.9038
            58  C8x C    34.5873  -19.5277
BOND        63
            1     2   7 1 #Down
            2     3   8 1
            3     3   9 1 #Down
            4     4  10 1
            5     4  11 1
            6     4  12 1 #Up
            7     5  13 1 #Up
            8     5  14 1
            9     7  15 1
            10    8  16 1
            11    8  17 1
            12    8  18 1 #Up
            13    9  19 1
            14   10  20 1
            15   10  21 2
            16   11  22 1 #Up
            17   15  23 1
            18   15  24 2
            19   16  25 1
            20   16  26 1
            21   16  27 1
            22   17  28 1
            23   19  29 1
            24   19  30 2
            25   20  31 1 #Up
            26   25  32 2
            27   28  33 1 #Down
            28   32  34 1
            29   33  35 1
            30   35  36 1
            31   35  37 2
            32   36  38 1
            33   36  39 1 #Down
            34   38  40 1
            35   38  41 1 #Down
            36   40  42 2
            37   40  43 1
            38   41  44 1
            39   42  45 1
            40   43  46 2
            41   44  47 1
            42   44  48 2
            43   45  49 2
            44    6  13 1
            45   11  14 1
            46   20  25 1
            47   28  32 1
            48   46  49 1
            49   47  50 1
            50    1   2 1
            51   50  51 1
            52    1   3 1
            53   50  52 1
            54    1   4 1
            55   50  53 1
            56    2   5 1
            57    2   6 1 #Up
            58   29  54 2
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   29  58 1

» Japanese version

KEGG   COMPOUND: C07394
Entry
C07394                      Compound                               
Name
Paclitaxel
Formula
C47H51NO14
Exact mass
853.331
Mol weight
853.9061
Structure
Remark
Same as: D00491
Reaction
R06320 R08171
Pathway
map00904  Diterpenoid biosynthesis
map01062  Biosynthesis of terpenoids and steroids
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
map04976  Bile secretion
Enzyme
2.3.1.-
Brite
Lipids [BR:br08002]
 PR  Prenol lipids
  PR01 Isoprenoids
   PR0104 C20 isoprenoids (diterpenes)
    PR010439 Taxane and Abeotaxane diterpenoids
     C07394  Paclitaxel
Phytochemical compounds [BR:br08003]
 Terpenoids
  Diterpenoids (C20)
   Taxanes
    C07394  Paclitaxel
Natural toxins [BR:br08009]
 Phytotoxins
  Terpenoids
   Diterpenoids
    C07394  Paclitaxel
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01C PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
    L01CD Taxanes
     L01CD01 Paclitaxel
      D00491  Paclitaxel (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antineoplastics
  Antineoplastics, Other
   Paclitaxel
    D00491  Paclitaxel (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   424  Plant extract preparations
    4240  Plant extract preparations
     D00491  Paclitaxel (JAN/USP/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG01430  Paclitaxel
    D00491  Paclitaxel
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01430  Paclitaxel
     D00491  Paclitaxel
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D00491  Paclitaxel (JAN/USP/INN) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00491
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00491
Other DBs
CAS: 33069-62-4
PubChem: 9598
ChEBI: 45863
LIPIDMAPS: LMPR0104390001
KNApSAcK: C00002365
PDB-CCD: TA1[PDBj]
3DMET: B05246
NIKKAJI: J17.834I
LinkDB
KCF data

ATOM        62
            1   C1y C    27.9885   -9.8660
            2   C1z C    29.1081  -10.4957
            3   C1y C    27.1489  -10.7056
            4   C1z C    27.9885   -8.5365
            5   C1y C    30.2276   -9.8660
            6   C1x C    30.2276  -11.2654
            7   O7a O    29.1081  -11.8951
            8   C1z C    24.6999  -10.7056
            9   O7a O    27.2189  -13.0147
            10  C5x C    26.3092   -7.4869
            11  C1y C    29.1081   -7.9068
            12  C1a C    28.0585   -6.5073
            13  O2x O    31.2772  -10.5657
            14  C1x C    30.2276   -8.5365
            15  C7a C    30.2976  -12.5948
            16  C1z C    24.6999   -9.4461
            17  C1x C    23.5803  -11.3354
            18  O1a O    24.6299  -11.9651
            19  C7a C    26.0293  -13.6444
            20  C1y C    23.5803   -7.4869
            21  O5x O    26.3092   -6.0875
            22  O1a O    29.1081   -6.7872
            23  C1a C    31.4871  -11.8951
            24  O6a O    30.2976  -13.9943
            25  C2y C    23.5803   -8.7464
            26  C1a C    25.5395   -8.3966
            27  C1a C    25.6795   -9.9359
            28  C1y C    22.4608  -10.7056
            29  C8y C    26.0993  -14.9039
            30  O6a O    24.9798  -12.9447
            31  O7a O    22.4608   -6.8572
            32  C2y C    22.4608   -9.4461
            33  O7a O    20.9914  -11.4753
            34  C7a C    22.4608   -5.5277
            35  C1a C    21.3413   -8.7464
            36  C7a C    19.8019  -10.7756
            37  C1a C    23.5803   -4.8980
            38  O6a O    21.3413   -4.8980
            39  C1c C    18.6124  -11.4753
            40  O6a O    19.8019   -9.4461
            41  C1c C    17.4928  -10.7756
            42  O1a O    18.6124  -12.8048
            43  C8y C    16.3033  -11.4753
            44  N1b N    17.4928   -9.4461
            45  C8x C    15.1838  -10.7756
            46  C8x C    16.3033  -12.8048
            47  C5a C    16.3033   -8.7464
            48  C8x C    13.9943  -11.4753
            49  C8x C    15.1838  -13.5045
            50  C8y C    16.3033   -7.4170
            51  O5a O    15.1838   -9.4461
            52  C8x C    13.9943  -12.8048
            53  C8x C    15.1838   -6.7872
            54  C8x C    17.4928   -6.7872
            55  C8x C    15.1838   -5.3878
            56  C8x C    17.4928   -5.3878
            57  C8x C    16.3033   -4.7581
            58  C8x C    24.8398  -15.6036
            59  C8x C    24.8398  -17.0030
            60  C8x C    26.0293  -17.7028
            61  C8x C    27.2888  -17.0030
            62  C8x C    27.2888  -15.6036
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    4  11 1
            11    4  12 1 #Up
            12    5  13 1 #Up
            13    5  14 1
            14    7  15 1
            15    8  16 1
            16    8  17 1
            17    8  18 1 #Up
            18    9  19 1
            19   10  20 1
            20   10  21 2
            21   11  22 1 #Up
            22   15  23 1
            23   15  24 2
            24   16  25 1
            25   16  26 1
            26   16  27 1
            27   17  28 1
            28   19  29 1
            29   19  30 2
            30   20  31 1 #Up
            31   25  32 2
            32   28  33 1 #Down
            33   31  34 1
            34   32  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 2
            38   36  39 1
            39   36  40 2
            40   39  41 1
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1 #Down
            44   43  45 2
            45   43  46 1
            46   44  47 1
            47   45  48 1
            48   46  49 2
            49   47  50 1
            50   47  51 2
            51   48  52 2
            52   50  53 1
            53   50  54 2
            54   53  55 2
            55   54  56 1
            56   55  57 1
            57    6  13 1
            58   11  14 1
            59   20  25 1
            60   28  32 1
            61   49  52 1
            62   56  57 2
            63   29  58 2
            64   58  59 1
            65   59  60 2
            66   60  61 1
            67   61  62 2
            68   29  62 1

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