KEGG   DRUG: Estradiol valerateHelp
Entry
D01413                      Drug                                   

Name
Estradiol valerate (JAN/USP/INN);
Deladumone (TN)
Product
  Generic
Formula
C23H32O3
Exact mass
356.2351
Mol weight
356.4984
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C12859
Therapeutic category: 2473
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Product (mixture): D04454<JP> D04459<US> D10461<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
  Disease
Advanced androgen-dependent carcinoma of the prostate [DS:H00024]
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D01413  Estradiol valerate (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D01413  Estradiol valerate (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   247  Estrogen and progesterone preparations
    2473  Estradiols
     D01413  Estradiol valerate (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01413  Estradiol valerate (JAN/USP/INN) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01413
BRITE hierarchy
Other DBs
CAS: 979-32-8
PubChem: 7848476
ChEBI: 31561
ChEMBL: CHEMBL1511
DrugBank: DB00783
LigandBox: D01413
NIKKAJI: J7.207I
LinkDB All DBs
KCF data Show

ATOM        26
            1   C1y C    21.7770  -18.3828
            2   C1y C    20.5804  -19.0567
            3   C1z C    21.7886  -17.0060
            4   C1x C    24.1646  -18.4002
            5   C1y C    19.3954  -18.3596
            6   C1x C    20.5804  -20.4276
            7   C1y C    22.9854  -16.3321
            8   C1x C    20.6036  -16.3148
            9   C1a C    21.7364  -15.7861
            10  C1x C    24.1762  -17.0292
            11  C8y C    18.1987  -19.0392
            12  C1x C    19.4069  -16.9827
            13  C1x C    19.3895  -21.1131
            14  O7a O    22.9738  -14.9555
            15  C8y C    18.1929  -20.4160
            16  C8x C    17.0194  -18.3537
            17  C8x C    17.0194  -21.1072
            18  C8x C    15.8286  -19.0392
            19  C8y C    15.8286  -20.4160
            20  O1a O    14.6261  -21.1072
            21  C7a C    24.1719  -14.2605
            22  C1b C    25.3722  -14.9485
            23  C1b C    26.5725  -14.2536
            24  C1b C    27.7727  -14.9415
            25  O6a O    24.1648  -12.8707
            26  C1a C    28.9742  -14.2427
BOND        29
            1     7  10 1
            2     8  12 1
            3    13  15 1
            4    18  19 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    3   8 1
            12    3   9 1 #Up
            13    4  10 1
            14    5  11 1
            15    5  12 1
            16    6  13 1
            17    7  14 1 #Up
            18   11  15 2
            19   14  21 1
            20   11  16 1
            21   21  22 1
            22   15  17 1
            23   22  23 1
            24   16  18 2
            25   23  24 1
            26   17  19 2
            27   21  25 2
            28   19  20 1
            29   24  26 1

» Japanese version   » Back

KEGG   DRUG: Estradiol dipropionateHelp
Entry
D01617                      Drug                                   

Name
Estradiol dipropionate (JAN);
Ovahormon (TN)
Formula
C24H32O4
Exact mass
384.2301
Mol weight
384.5085
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C13077
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D01617  Estradiol dipropionate (JAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01617  Estradiol dipropionate (JAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01617
BRITE hierarchy
Other DBs
CAS: 113-38-2
PubChem: 7848680
ChEBI: 31560
ChEMBL: CHEMBL1697791
DrugBank: DB00783
LigandBox: D01617
NIKKAJI: J5.131D
LinkDB All DBs
KCF data Show

ATOM        28
            1   C8x C    20.6500  -29.7500
            2   C8y C    20.6500  -31.1500
            3   C8x C    21.8400  -31.8500
            4   C8y C    23.0300  -31.1500
            5   C8y C    23.0300  -29.7500
            6   C8x C    21.8400  -28.9800
            7   C1x C    24.2900  -31.8500
            8   C1x C    25.4800  -31.1500
            9   C1y C    25.4800  -29.7500
            10  C1y C    24.2900  -28.9800
            11  C1y C    26.6700  -28.9800
            12  C1z C    26.6700  -27.5800
            13  C1x C    25.4800  -26.8800
            14  C1x C    24.2900  -27.5800
            15  O7a O    19.3900  -31.8500
            16  C1a C    26.6700  -26.1800
            17  C7a C    18.2000  -31.1500
            18  C1b C    17.0100  -31.7800
            19  O6a O    18.2000  -29.6800
            20  C1a C    15.8200  -31.1500
            21  C1x C    29.0949  -28.9800
            22  C1x C    29.0949  -27.5800
            23  C1y C    27.8824  -26.8800
            24  O7a O    27.8824  -25.4802
            25  C7a C    29.0780  -24.7898
            26  C1b C    30.2652  -25.4752
            27  C1a C    31.4566  -24.7872
            28  O6a O    29.0782  -23.3803
BOND        31
            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    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
            18   12  16 1 #Up
            19   15  17 1
            20   17  18 1
            21   17  19 2
            22   18  20 1
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   23  24 1 #Up
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   25  28 2

» Japanese version   » Back

KEGG   DRUG: Estradiol benzoateHelp
Entry
D01953                      Drug                                   

Name
Estradiol benzoate (JP17/USP);
Ovahormon (TN)
Formula
C25H28O3
Exact mass
376.2038
Mol weight
376.488
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C13444
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Product (mixture): D04459<US> D04465<JP>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estorogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D01953  Estradiol benzoate (JP17/USP)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for integumentary system
  60 Hair remedies (incl. hair growth, hair tonic, anti-dandruff, and antipruritic)
   D01953  Estradiol benzoate (JP17/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol benzoate
    D01953  Estradiol benzoate (JP17/USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol benzoate
    D01953  Estradiol benzoate (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01953  Estradiol benzoate (JP17/USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01953  Estradiol benzoate
  D01953  Estradiol benzoate injection (aqueous suspension)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01953
BRITE hierarchy
Other DBs
CAS: 50-50-0
PubChem: 7849015
ChEBI: 77006
ChEMBL: CHEMBL282575
DrugBank: DB00783
LigandBox: D01953
NIKKAJI: J4.439C
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1x C    24.1622  -14.9985
            2   C1y C    24.1622  -16.3696
            3   C1y C    25.3496  -17.0552
            4   C1y C    26.5371  -16.3696
            5   C1z C    26.5371  -14.9985
            6   C1x C    25.3496  -14.3129
            7   C8y C    22.9748  -17.0552
            8   C8y C    22.9748  -18.4263
            9   C1x C    24.1622  -19.1118
            10  C1x C    25.3496  -18.4263
            11  C8x C    21.7873  -16.3696
            12  C8x C    20.5999  -17.0552
            13  C8y C    20.5999  -18.4263
            14  C8x C    21.7873  -19.1118
            15  C1x C    28.9119  -16.3696
            16  C1x C    28.9119  -14.9985
            17  C1y C    27.7245  -14.3129
            18  O7a O    19.4099  -19.1118
            19  C7a C    18.2224  -18.4263
            20  C8y C    17.0350  -19.1118
            21  O6a O    18.2224  -17.0552
            22  C8x C    15.8455  -18.4252
            23  C8x C    14.6581  -19.1108
            24  C8x C    14.6581  -20.4819
            25  C8x C    15.8476  -21.1685
            26  C8x C    17.0350  -20.4830
            27  O1a O    27.7272  -12.9418
            28  C1a C    26.5389  -13.6273
BOND        32
            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     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17    4  15 1
            18   15  16 1
            19   16  17 1
            20    5  17 1
            21   13  18 1
            22   18  19 1
            23   19  20 1
            24   19  21 2
            25   20  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   20  26 1
            31   17  27 1 #Up
            32    5  28 1 #Up

» Japanese version   » Back

KEGG   DRUG: Estradiol acetateHelp
Entry
D04061                      Drug                                   

Name
Estradiol acetate (USAN);
Femring (TN)
Product
Formula
C20H26O3
Exact mass
314.1882
Mol weight
314.4186
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Estrogen replacement therapy
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D04061  Estradiol acetate (USAN) <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D04061  Estradiol acetate (USAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D04061  Estradiol acetate (USAN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04061
BRITE hierarchy
Other DBs
CAS: 4245-41-4
PubChem: 47206019
ChEMBL: CHEMBL1200430
DrugBank: DB00783
LigandBox: D04061
LinkDB All DBs
KCF data Show

ATOM        23
            1   C1y C    24.1371  -17.4005
            2   C1y C    22.9558  -18.0789
            3   C1z C    24.1429  -16.0439
            4   C1x C    26.4819  -17.4297
            5   C1y C    21.7804  -17.3829
            6   C1x C    22.9558  -19.4413
            7   C1x C    22.9792  -15.3538
            8   C1y C    25.3299  -15.3772
            9   C1a C    24.1371  -14.6813
            10  C1x C    26.4996  -16.0730
            11  C8y C    20.5935  -18.0672
            12  C1x C    21.7921  -16.0262
            13  C1x C    21.7687  -20.1138
            14  O1a O    25.3242  -14.0089
            15  C8y C    20.5877  -19.4296
            16  C8x C    19.4123  -17.3829
            17  C8x C    19.4123  -20.1079
            18  C8x C    18.2369  -18.0672
            19  C8y C    18.2310  -19.4296
            20  O7a O    17.0439  -20.1079
            21  C7a C    15.8016  -19.3831
            22  C1a C    14.5971  -20.0715
            23  O6a O    15.8079  -17.9901
BOND        26
            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    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   20  21 1
            25   21  22 1
            26   21  23 2

» Japanese version   » Back

KEGG   DRUG: Estradiol cypionateHelp
Entry
D04063                      Drug                                   

Name
Estradiol cypionate (USP);
Depo-estradiol (TN)
Product
  Generic
Formula
C26H36O3
Exact mass
396.2664
Mol weight
396.5622
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C14640
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D04063  Estradiol cypionate (USP) <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D04063  Estradiol cypionate (USP)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D04063  Estradiol cypionate (USP) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04063
BRITE hierarchy
Other DBs
CAS: 313-06-4
PubChem: 47206020
ChEBI: 34745
ChEMBL: CHEMBL1200973 CHEMBL1520443
DrugBank: DB00783
LigandBox: D04063
NIKKAJI: J5.661H
LinkDB All DBs
KCF data Show

ATOM        29
            1   C8x C    15.3591  -19.1390
            2   C8y C    15.3591  -20.4708
            3   C8x C    16.5507  -21.1718
            4   C8y C    17.7425  -20.4708
            5   C8y C    17.7425  -19.1390
            6   C8x C    16.5507  -18.4380
            7   C1x C    18.9340  -21.1718
            8   C1x C    20.1257  -20.4708
            9   C1y C    20.1257  -19.1390
            10  C1y C    18.9340  -18.4380
            11  C1y C    21.3173  -18.4380
            12  C1z C    21.3173  -17.1062
            13  C1x C    20.1257  -16.4053
            14  C1x C    18.9340  -17.1062
            15  C1x C    23.6305  -18.4380
            16  C1x C    23.6305  -17.1062
            17  C1y C    22.4388  -16.4053
            18  O7a O    22.4388  -15.0734
            19  C1a C    21.3173  -15.7043
            20  O1a O    14.1675  -21.1718
            21  C7a C    23.6305  -14.3725
            22  C1b C    24.8221  -15.0734
            23  O6a O    23.6305  -12.9705
            24  C1b C    26.0138  -14.3725
            25  C1y C    27.2054  -15.0734
            26  C1x C    27.6260  -16.4053
            27  C1x C    29.0279  -16.4053
            28  C1x C    29.4486  -15.0734
            29  C1x C    28.3269  -14.2323
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            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   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   25  29 1

» Japanese version   » Back

KEGG   DRUG: Estradiol enanthateHelp
Entry
D04064                      Drug                                   

Name
Estradiol enanthate (USAN)
Formula
C25H36O3
Exact mass
384.2664
Mol weight
384.5515
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D04064  Estradiol enanthate (USAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D04064  Estradiol enanthate (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04064
BRITE hierarchy
Other DBs
CAS: 4956-37-0
PubChem: 47206021
ChEMBL: CHEMBL1697792
DrugBank: DB00783
LigandBox: D04064
NIKKAJI: J13.812F
LinkDB All DBs
KCF data Show

ATOM        28
            1   C8x C    15.3591  -19.1390
            2   C8y C    15.3591  -20.4708
            3   C8x C    16.5507  -21.1718
            4   C8y C    17.7425  -20.4708
            5   C8y C    17.7425  -19.1390
            6   C8x C    16.5507  -18.4380
            7   C1x C    18.9340  -21.1718
            8   C1x C    20.1257  -20.4708
            9   C1y C    20.1257  -19.1390
            10  C1y C    18.9340  -18.4380
            11  C1y C    21.3173  -18.4380
            12  C1z C    21.3173  -17.1062
            13  C1x C    20.1257  -16.4053
            14  C1x C    18.9340  -17.1062
            15  C1x C    23.6305  -18.4380
            16  C1x C    23.6305  -17.1062
            17  C1y C    22.4388  -16.4053
            18  O7a O    22.4388  -15.0734
            19  C1a C    21.3173  -15.7043
            20  O1a O    14.1675  -21.1718
            21  C7a C    23.6305  -14.3725
            22  C1b C    24.8221  -15.0734
            23  O6a O    23.6305  -12.9705
            24  C1b C    26.0138  -14.3725
            25  C1b C    27.2054  -15.0734
            26  C1b C    28.4522  -14.3672
            27  C1b C    29.6274  -15.0587
            28  C1a C    30.8360  -14.3740
BOND        31
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            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   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1

» Japanese version   » Back

KEGG   DRUG: Estradiol undecylateHelp
Entry
D04065                      Drug                                   

Name
Estradiol undecylate (USAN/INN);
Delestrec (TN)
Formula
C29H44O3
Exact mass
440.329
Mol weight
440.6579
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D04065  Estradiol undecylate (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D04065  Estradiol undecylate (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04065
BRITE hierarchy
Other DBs
CAS: 3571-53-7
PubChem: 47206022
ChEMBL: CHEMBL1697794
DrugBank: DB00783
LigandBox: D04065
NIKKAJI: J8.162K
LinkDB All DBs
KCF data Show

ATOM        32
            1   C8x C    14.6635  -19.0745
            2   C8y C    14.6635  -20.4066
            3   C8x C    15.8554  -21.1078
            4   C8y C    17.0476  -20.4066
            5   C8y C    17.0476  -19.0745
            6   C8x C    15.8554  -18.3733
            7   C1x C    18.2394  -21.1078
            8   C1x C    19.4314  -20.4066
            9   C1y C    19.4314  -19.0745
            10  C1y C    18.2394  -18.3733
            11  C1y C    20.6234  -18.3733
            12  C1z C    20.6234  -17.0411
            13  C1x C    19.4314  -16.3400
            14  C1x C    18.2394  -17.0411
            15  C1x C    22.9373  -18.3733
            16  C1x C    22.9373  -17.0411
            17  C1y C    21.7452  -16.3400
            18  O7a O    21.7452  -15.0077
            19  C1a C    20.6234  -15.6388
            20  O1a O    13.4715  -21.1078
            21  C7a C    22.9373  -14.3066
            22  C1b C    24.1292  -15.0077
            23  O6a O    22.9373  -12.9042
            24  C1b C    25.3212  -14.3066
            25  C1b C    26.5132  -15.0077
            26  C1b C    27.7603  -14.3013
            27  C1b C    28.9359  -14.9930
            28  C1b C    30.1448  -14.3081
            29  C1b C    31.3574  -15.0217
            30  C1b C    32.5653  -14.3378
            31  C1b C    33.7656  -15.0445
            32  C1a C    34.9621  -14.3670
BOND        35
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            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   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22   12  19 1 #Up
            23    2  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1

» Japanese version   » Back

KEGG   DRUG: Polyestradiol phosphateHelp
Entry
D07434                      Drug                                   

Name
Polyestradiol phosphate (INN);
Estradurin (TN)
Formula
(C18H22O4P)n
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Remark
ATC code: L02AA02
Efficacy
Antineoplastic, Estrogen receptor agonist
Target
NR3A1 (ESR1) [HSA:2099] [KO:K08550]
  Pathway
hsa04915  Estrogen signaling pathway
hsa05200  Pathways in cancer
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AA Estrogens
     L02AA02 Polyestradiol phosphate
      D07434  Polyestradiol phosphate (INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A1 (ESR1)
     D07434  Polyestradiol phosphate (INN)
BRITE hierarchy
Other DBs
CAS: 28014-46-2
PubChem: 51091766
LinkDB All DBs
KCF data Show

ATOM        26
            1   C8x C    20.3700  -22.9600
            2   C8x C    20.3700  -24.3600
            3   C8x C    21.5600  -25.0600
            4   C8y C    22.8200  -24.3600
            5   C8y C    22.8200  -22.9600
            6   C8x C    21.5600  -22.2600
            7   C1x C    24.0100  -25.0600
            8   C1x C    25.2000  -24.3600
            9   C1y C    25.2000  -22.9600
            10  C1y C    24.0100  -22.2600
            11  C1y C    26.4600  -22.2600
            12  C1z C    26.4600  -20.8600
            13  C1x C    25.2000  -20.1600
            14  C1x C    24.0100  -20.8600
            15  C1a C    26.4600  -19.4600
            16  Z   *    18.6200  -24.3600
            17  C1x C    28.8849  -22.2600
            18  C1x C    28.8849  -20.8600
            19  C1y C    27.6724  -20.1600
            20  O2b O    27.6724  -18.7602
            21  P1b P    28.8680  -18.0698
            22  O1c O    30.0614  -17.3757
            23  O1c O    29.5584  -19.2616
            24  O1c O    28.1551  -16.8390
            25  Z   *    32.4984  -19.2616
            26  Z   *    32.5057  -17.3544
BOND        29
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            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   12  15 1 #Up
            18    2  16 1
            19   11  17 1
            20   17  18 1
            21   18  19 1
            22   12  19 1
            23   19  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   21  23 1
            27   21  24 2
            28   23  25 1
            29   22  26 1
BRACKET     1    20.0900  -25.5500   20.0900  -15.9600
            1    31.6400  -16.1700   31.6400  -25.7600
            1  n
 ORIGINAL  1    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16
            1   17  18  20  21  22  23  24  25  26  27
 REPEAT    1

» Japanese version   » Back

KEGG   DRUG: Estradiol hemihydrateHelp
Entry
D07918                      Drug                                   

Name
Estradiol hemihydrate;
Estrasorb (TN);
Vagifem (TN)
Product
  Generic
Formula
(C18H24O2)2. H2O
Exact mass
562.3658
Mol weight
562.7792
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D07918  Estradiol hemihydrate <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D07918  Estradiol hemihydrate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D07918  Estradiol hemihydrate <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07918
BRITE hierarchy
Other DBs
CAS: 35380-71-3
PubChem: 96024614
LigandBox: D07918
LinkDB All DBs
KCF data Show

ATOM        41
            1   C1y C    27.3000  -19.4600
            2   C1y C    26.1100  -20.0900
            3   C1z C    27.3000  -18.0600
            4   C1x C    29.6100  -19.4600
            5   C1y C    24.9200  -19.3900
            6   C1x C    26.1100  -21.4900
            7   C1x C    26.1100  -17.3600
            8   C1y C    28.4900  -17.4300
            9   C1a C    27.3000  -16.7300
            10  C1x C    29.6100  -18.1300
            11  C8y C    23.7300  -20.0900
            12  C1x C    24.9200  -18.0600
            13  C1x C    24.9200  -22.1200
            14  O1a O    28.4900  -16.0300
            15  C8y C    23.7300  -21.4900
            16  C8x C    22.5400  -19.3900
            17  C8x C    22.5400  -22.1200
            18  C8x C    21.3500  -20.0900
            19  C8y C    21.3500  -21.4900
            20  O1a O    20.1600  -22.1200
            21  O0  O    34.8600  -18.9700
            22  C1y C    27.3000  -19.4600
            23  C1y C    26.1100  -20.0900
            24  C1y C    24.9200  -19.3900
            25  C8y C    23.7300  -20.0900
            26  C8y C    23.7300  -21.4900
            27  C8x C    22.5400  -22.1200
            28  C8y C    21.3500  -21.4900
            29  O1a O    20.1600  -22.1200
            30  C8x C    21.3500  -20.0900
            31  C8x C    22.5400  -19.3900
            32  C1x C    24.9200  -22.1200
            33  C1x C    26.1100  -21.4900
            34  C1x C    24.9200  -18.0600
            35  C1x C    26.1100  -17.3600
            36  C1z C    27.3000  -18.0600
            37  C1y C    28.4900  -17.4300
            38  O1a O    28.4900  -16.0300
            39  C1x C    29.6100  -18.1300
            40  C1x C    29.6100  -19.4600
            41  C1a C    27.3000  -16.7300
BOND        46
            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    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   22  23 1
            25   22  36 1
            26   22  40 1
            27   23  24 1
            28   23  33 1
            29   36  35 1
            30   36  37 1
            31   36  41 1 #Up
            32   40  39 1
            33   24  25 1
            34   24  34 1
            35   33  32 1
            36   37  38 1 #Up
            37   25  26 2
            38   25  31 1
            39   26  27 1
            40   31  30 2
            41   27  28 2
            42   28  29 1
            43   35  34 1
            44   37  39 1
            45   32  26 1
            46   30  28 1
BRACKET     1    18.2000  -23.0300   18.2000  -13.6500
            1    30.4500  -13.6500   30.4500  -23.0300
            1  2
 ORIGINAL  1    1   2   5  11  15  17  19  20  18  16  13   6  12   7   3   8
            1   14  10   4   9  23  22  21
 REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47

» Japanese version   » Back

KEGG   DRUG: Estradiol 17 beta-hemisuccinateHelp
Entry
D07919                      Drug                                   

Name
Estradiol 17 beta-hemisuccinate;
17beta-Estradiol hemisuccinate;
Eutocol (TN)
Formula
C22H28O5
Exact mass
372.1937
Mol weight
372.4547
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D07919  Estradiol 17 beta-hemisuccinate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D07919  Estradiol 17 beta-hemisuccinate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07919
BRITE hierarchy
Other DBs
CAS: 7698-93-3
PubChem: 96024615
ChEMBL: CHEMBL1233274
PDB-CCD: HE7[PDBj]
LigandBox: D07919
LinkDB All DBs
KCF data Show

ATOM        27
            1   C1y C    26.3072  -19.7795
            2   C1y C    25.1146  -20.4109
            3   C1z C    26.3072  -18.3765
            4   C1x C    28.6222  -19.7795
            5   C1y C    23.9220  -19.7094
            6   C1x C    25.1146  -21.8139
            7   C1x C    25.1146  -17.6750
            8   C1y C    27.4997  -17.7451
            9   C1a C    26.3072  -17.0436
            10  C1x C    28.6223  -18.4467
            11  C8y C    22.7295  -20.4109
            12  C1x C    23.9220  -18.3765
            13  C1x C    23.9220  -22.4453
            14  O7a O    27.4997  -16.3421
            15  C8y C    22.7295  -21.8139
            16  C8x C    21.5369  -19.7094
            17  C8x C    21.5369  -22.4453
            18  C8x C    20.4145  -20.4109
            19  C8y C    20.4144  -21.8139
            20  O1a O    19.1518  -22.4453
            21  C7a C    28.7148  -15.6406
            22  C1b C    29.9128  -16.3325
            23  C1b C    31.1028  -15.6455
            24  C6a C    32.2966  -16.3350
            25  O6a O    33.4886  -15.6468
            26  O6a O    32.2966  -17.7448
            27  O6a O    28.7149  -14.2378
BOND        30
            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    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   14  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   24  26 2
            30   21  27 2

» Japanese version   » Back

KEGG   DRUG: Ethinylestradiol propanesulfonateHelp
Entry
D07928                      Drug                                   

Name
Ethinylestradiol propanesulfonate;
Turisteron (TN)
Formula
C23H30O4S
Exact mass
402.1865
Mol weight
402.5469
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Remark
ATC code: G03CA01 L02AA03
Chemical structure group: DG00461
Product (DG00461): D00554<JP>
Efficacy
Antineoplastic, Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A1 (ESR1) [HSA:2099] [KO:K08550]
  Pathway
hsa01522  Endocrine resistance
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Drug interaction
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CA Natural and semisynthetic estrogens, plain
     G03CA01 Ethinylestradiol
      D07928  Ethinylestradiol propanesulfonate
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AA Estrogens
     L02AA03 Ethinylestradiol
      D07928  Ethinylestradiol propanesulfonate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A1 (ESR1)
     D07928  Ethinylestradiol propanesulfonate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07928
BRITE hierarchy
Other DBs
CAS: 28913-23-7
PubChem: 96024623
LigandBox: D07928
NIKKAJI: J37.278A J435.520B
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1y C    22.3617  -16.2828
            2   C1z C    22.3617  -14.9548
            3   C1y C    21.2435  -16.9818
            4   C1x C    24.6684  -16.2828
            5   C1z C    23.4801  -14.3257
            6   C1x C    21.1735  -14.3257
            7   C1a C    22.3618  -13.6268
            8   C1y C    20.0552  -16.3527
            9   C1x C    21.2434  -18.3098
            10  C1x C    24.6685  -14.9548
            11  C3b C    24.5286  -13.6268
            12  C1x C    20.0552  -15.0247
            13  C8y C    18.9368  -17.0517
            14  C1x C    20.0552  -19.0088
            15  C3a C    25.5770  -12.9976
            16  C8y C    18.9368  -18.3797
            17  C8x C    17.7486  -16.3527
            18  C8x C    17.8185  -19.0787
            19  C8x C    16.6304  -17.0517
            20  C8y C    16.6302  -18.4496
            21  O2a O    15.4420  -19.1485
            22  O1a O    23.4801  -12.6482
            23  S4a S    14.2258  -18.4595
            24  C1c C    13.0151  -17.7605
            25  O3c O    13.5432  -19.6534
            26  O3c O    14.9306  -17.2264
            27  C1a C    11.7943  -18.4655
            28  C1a C    13.0151  -16.3528
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 3
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    5  10 1
            22    8  12 1
            23   14  16 1
            24   19  20 1
            25    5  22 1 #Up
            26   21  23 1
            27   23  24 1
            28   23  25 2
            29   23  26 2
            30   24  27 1
            31   24  28 1

» Japanese version   » Back

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