Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0594)
Drug Name
Equilenin
Synonyms
EQUILENIN; Equilenin solution; Equilenina [Spanish]; LMST02010007; SCHEMBL120922; W8FTJ17C4J; ZINC393154; (13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one; 1ogx; 1ogz; 1w6y; 3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one; 3-Hydroxyoestra-1,3,5(10),6,8-pentaen-17-one; 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one; 4-08-00-01420 (Beilstein Handbook Reference); 517-09-9; AC1L9H0U; BDBM50423545; BRN 2335367; CCRIS 9075; CHEMBL225546; CTK8F9475; DTXSID2052156; EINECS 208-230-5; UNII-W8FTJ17C4J
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 266.3 Topological Polar Surface Area 37.3
Heavy Atom Count 20 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
444865
PubChem SID
820980 ; 828639 ; 828643 ; 828644 ; 836042 ; 854746 ; 855191 ; 7887350 ; 10299594 ; 14714955 ; 15197222 ; 15925964 ; 17395303 ; 24860441 ; 26710297 ; 36887747 ; 46392780 ; 46393462 ; 46509080 ; 53812543 ; 57404643 ; 57648900 ; 74374181 ; 79734085 ; 81060992 ; 87226001 ; 87226002 ; 92192448 ; 103513880 ; 104231780 ; 104633042 ; 119525954 ; 125264324 ; 125264325 ; 125264326 ; 125333153 ; 125333154 ; 126722978 ; 126722980 ; 128900977 ; 134976304 ; 137248839 ; 160966631 ; 163134380 ; 164152420 ; 176265493 ; 179316938 ; 198951559 ; 223438441 ; 223466302
CAS Number
517-09-9
TTD Drug ID
D08WDY
Formula
C18H18O2
Canonical SMILES
CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI
1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
4-OHEqn DM003873 N. A. Unclear 1 [2]
Eqn-17beta DM003870 N. A. Oxidation - 4-hydroxylation 1 [2]
2-OHEqn-17beta DM003871 N. A. Unclear 2 [2]
4-MeOEqn DM003874 N. A. Unclear 2 [2]
4-MeOEqn-17beta DM003872 N. A. Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004234 Equilenin Eqn-17beta Oxidation - 4-hydroxylation CYP1A1 ... [2]
MR004237 Equilenin 4-OHEqn Unclear Unclear [2]
MR004238 4-OHEqn 4-MeOEqn Unclear Unclear [2]
MR004235 Eqn-17beta 2-OHEqn-17beta Unclear CYP1A1 ... [2]
MR004236 2-OHEqn-17beta 4-MeOEqn-17beta Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 1B1 (CYP1B1) DME0023 Homo sapiens
CP1B1_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2 Metabolism of equilenin in MCF-7 and MDA-MB-231 human breast cancer cells
3 The naphthol selective estrogen receptor modulator (SERM), LY2066948, is oxidized to an o-quinone analogous to the naphthol equine estrogen, equilenin. Chem Biol Interact. 2012 Mar 5;196(1-2):1-10.

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