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

General Information of Drug (ID: DR5274)
Drug Name
Quinestrol
Synonyms
EECPE; Eston; Estrovis; Estrovister; Plestrovis; Quilea; Quinestrolo; Quinestrolum; Quinestrolo [DCIT]; Estrovis 4000; W 3566; Estrovis (TN); Ethinyl Estradiol 3-Cyclopentyl Ether; Qui-Lea; Quinestrolum [INN-Latin]; W-3566; Quinestrol (USAN/INN); Quinestrol [USAN:INN:BAN]; Estradiol-17-beta 3-cyclopentyl ether; (8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol; 17-alpha-Ethinylestradiol 3-cyclopentyl ether; 17ALPHA-ETHYLNYL-1,3,5[10]ESTRATRIENE-3,17BETA-DIOL 3-CYCLOPENTYL ETHER; 17alpha-Ethynyl-1,3,5(10)-estratriene-3,17beta-diol 3-cyclopentyl ether; 17alpha-Ethynylestradiol 3-cyclopentyl ether; 3-(Cyclopentyloxy)-19-nor-17-alpha-pregna-1,3,5(10)-trien-20-yn-17-ol; 3-(Cyclopentyloxy)-19-nor-17alpha-pregna-1,3,5(10)-trien-20-yn-17-ol; 3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol; 3-Cyclopentyloxy-17alpha-ethynylestra-1,3,5(10)-trien-17beta-ol
Indication Breast cancer [ICD11: 2C60-2C6Y] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 364.5 Topological Polar Surface Area 29.5
Heavy Atom Count 27 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
9046
ChEBI ID
CHEBI:8716
CAS Number
152-43-2
TTD Drug ID
D04UZT
Formula
C25H32O2
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5
InChI
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
InChIKey
PWZUUYSISTUNDW-VAFBSOEGSA-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
17alpha-Ethinylestradiol DM002643
5991
Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010808 Quinestrol 17alpha-ethinylestradiol Unclear - Unclear Unclear [2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7097).
2 The bioaccumulation and biotransformation of synthetic estrogen quinestrol in crucian carp

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