KEGG   COMPOUND: C00468
Entry
C00468                      Compound                               

Name
Estrone;
3-Hydroxy-1,3,5(10)-estratrien-17-one
Formula
C18H22O2
Exact mass
270.162
Mol weight
270.3661
Structure
Remark
Same as: D00067
Reaction
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map04913  Ovarian steroidogenesis
map04917  Prolactin signaling pathway
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Module
M00110  C19/C18-Steroid hormone biosynthesis, pregnenolone => androstenedione => estrone
Enzyme
1.1.1.51        1.1.1.62        1.1.1.148       1.14.14.1       
1.14.14.14      1.14.14.-       2.4.1.17        2.8.2.4         
2.8.2.15        3.1.6.1
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  18-Carbon atoms
   Estrane derivatives
    C00468  Estrone
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C00468  Estrone
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C00468  Estrone
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Estrane
    C00468  Estrone
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
     G03CA07 Estrone
      D00067  Estrone (JAN/USP/INN)
    G03CC Estrogens, combinations with other drugs
     G03CC04 Estrone
      D00067  Estrone (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00067  Estrone (JAN/USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00067
Other DBs
CAS: 53-16-7
PubChem: 3751
ChEBI: 17263
ChEMBL: CHEMBL1405
LIPIDMAPS: LMST02010004
LipidBank: SST0015 SST0067
KNApSAcK: C00003663
PDB-CCD: J3Z[PDBj]
3DMET: B01252
NIKKAJI: J9.114F
LinkDB
KCF data

ATOM        20
            1   C1y C    24.0876  -17.2937
            2   C1y C    22.9083  -17.9877
            3   C1z C    24.0937  -15.9241
            4   C1x C    26.4583  -17.3060
            5   C1y C    21.7230  -17.3060
            6   C1x C    22.8837  -19.3390
            7   C1x C    22.8961  -15.2485
            8   C5x C    25.2853  -15.2425
            9   C1a C    24.0015  -14.4686
            10  C1x C    26.4643  -15.9363
            11  C8y C    20.5560  -17.9939
            12  C1x C    21.7106  -15.9426
            13  C1x C    21.7353  -20.0207
            14  O5x O    25.2853  -13.9732
            15  C8y C    20.5560  -19.3451
            16  C8x C    19.3829  -17.3244
            17  C8x C    19.3829  -20.0269
            18  C8x C    18.2282  -17.9939
            19  C8y C    18.2282  -19.3451
            20  O1a O    17.0675  -20.0084
BOND        23
            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 2
            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

» Japanese version

KEGG   DRUG: Estrone
Entry
D00067                      Drug                                   

Name
Estrone (JAN/USP/INN);
Estrone (TN)
Formula
C18H22O2
Exact mass
270.162
Mol weight
270.3661
Structure
Simcomp
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C00468
ATC code: G03CA07 G03CC04
Chemical structure group: DG00464
Efficacy
Replenisher (estrogen), Estrogen receptor agonist
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
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
     G03CA07 Estrone
      D00067  Estrone (JAN/USP/INN)
    G03CC Estrogens, combinations with other drugs
     G03CC04 Estrone
      D00067  Estrone (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00067  Estrone (JAN/USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00067
Other DBs
CAS: 53-16-7
PubChem: 7847135
ChEBI: 17263
ChEMBL: CHEMBL1405
DrugBank: DB00655
PDB-CCD: J3Z[PDBj]
LigandBox: D00067
NIKKAJI: J9.114F
LinkDB
KCF data

ATOM        20
            1   C1y C    24.1346  -17.3254
            2   C1y C    22.9531  -18.0207
            3   C1z C    24.1407  -15.9531
            4   C1x C    26.5099  -17.3377
            5   C1y C    21.7655  -17.3377
            6   C1x C    22.9284  -19.3746
            7   C1x C    22.9408  -15.2762
            8   C5x C    25.3346  -15.2702
            9   C1a C    24.0484  -14.4948
            10  C1x C    26.5159  -15.9654
            11  C8y C    20.5962  -18.0269
            12  C1x C    21.7531  -15.9717
            13  C1x C    21.7778  -20.0576
            14  O5x O    25.3346  -13.9285
            15  C8y C    20.5962  -19.3807
            16  C8x C    19.4209  -17.3561
            17  C8x C    19.4209  -20.0638
            18  C8x C    18.2640  -18.0269
            19  C8y C    18.2640  -19.3807
            20  O1a O    17.1010  -20.0453
BOND        23
            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 2
            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

» Japanese version   » Back

KEGG   DRUG: Estrone sodium sulfate
Entry
D00312                      Drug                                   

Name
Estrone sodium sulfate;
Sodium estrone sulfate
Formula
C18H21O5S. Na
Exact mass
372.1007
Mol weight
372.4111
Structure
Simcomp
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G03CA07 G03CC04
Chemical structure group: DG00464
Product (mixture): D04070<JP/US>
Efficacy
Replenisher (estrogen), Estrogen receptor agonist
Comment
Component of Estrogens, conjugated [DR:D04070]
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
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
     G03CA07 Estrone
      D00312  Estrone sodium sulfate
    G03CC Estrogens, combinations with other drugs
     G03CC04 Estrone
      D00312  Estrone sodium sulfate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00312  Estrone sodium sulfate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00312
Other DBs
CAS: 438-67-5
PubChem: 7847378
ChEBI: 8389
ChEMBL: CHEMBL2106240
DrugBank: DB00655
LigandBox: D00312
NIKKAJI: J5.740A
LinkDB
KCF data

ATOM        25
            1   C8x C    22.4000  -28.3500
            2   C8y C    22.4000  -29.7500
            3   C8x C    23.5900  -30.4500
            4   C8y C    24.8500  -29.7500
            5   C8y C    24.8500  -28.3500
            6   C8x C    23.5900  -27.6500
            7   C1x C    26.0400  -30.4500
            8   C1x C    27.2300  -29.7500
            9   C1y C    27.2300  -28.3500
            10  C1y C    26.0400  -27.6500
            11  C1y C    28.4900  -27.6500
            12  C1z C    28.4900  -26.2500
            13  C1x C    27.2300  -25.5500
            14  C1x C    26.0400  -26.2500
            15  O2a O    21.2100  -30.4500
            16  S4a S    20.0200  -29.7500
            17  O1d O    18.7600  -29.0500 #-
            18  O1d O    20.7200  -28.5600
            19  O1d O    19.3200  -30.9400
            20  C1a C    28.4900  -24.8500
            21  C1x C    30.9149  -27.6500
            22  C1x C    30.9149  -26.2500
            23  C5x C    29.7024  -25.5500
            24  O5x O    29.7024  -24.1502
            25  Z   Na   16.8700  -29.0500 #+
BOND        27
            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   15  16 1
            19   16  17 1
            20   16  18 2
            21   16  19 2
            22   12  20 1 #Up
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   23  24 2

» Japanese version   » Back

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