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

General Information of Drug (ID: DR0771)
Drug Name
Gestrinone
Synonyms
Gestrigone; Gestrinona; Gestrinona [INN-Spanish]; Gestrinone; Gestrinonum [INN-Latin]; Dimetriose; Dimetrose; Ethylnorgestrienone; Nemestran; R 2323; R-2323; RU 2323; Ru-2323; Tridomose; 13-Ethyl-17-alpha-ethinyl-17-hydroxygon-4,9,11-trien-3-one; 13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregna-4,9,11-trien-20-yn-3-one; 13-beta-Ethyl-17-alpha-ethinyl-17-hydroxy-gona-4,9,11-triene-3-one; 1421533RCM; 16320-04-0; A 46745; A-46745; BRN 5610726; CHEBI:89642; DSSTox_CID_3094; DSSTox_RID_76871; NCGC00167457-01; UNII-1421533RCM
Indication Endometriosis [ICD11: GA10] Phase 4 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 308.4 Topological Polar Surface Area 37.3
Heavy Atom Count 23 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
27812
PubChem SID
8170004 ; 12013155 ; 15023866 ; 34670307 ; 47206244 ; 48416053 ; 49963123 ; 50068836 ; 50112711 ; 50840180 ; 57310513 ; 71825009 ; 92308892 ; 104301021 ; 118313747 ; 126524636 ; 134991995 ; 136065935 ; 137249417 ; 144206014 ; 152034351 ; 160698806 ; 162263756 ; 163134937 ; 164152390 ; 164821146 ; 170466364 ; 175612074 ; 176484061 ; 179150033 ; 184527805 ; 198952858 ; 226571405 ; 252370553
ChEBI ID
CHEBI:89642
CAS Number
16320-04-0
TTD Drug ID
D0M5RF
Formula
C21H24O2
Canonical SMILES
CCC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2(C#C)O
InChI
1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
InChIKey
BJJXHLWLUDYTGC-ANULTFPQSA-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
13-ethyl (1-OH) gestrinone DM006688 N. A. Unclear 1 [3]
16b-hydroxy gestrinone DM006687 N. A. Oxidation - Hydrolyzationn 1 [3]
D-homo gestrinone DM006689 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007215 Gestrinone 16b-hydroxy gestrinone Oxidation - Hydrolyzationn Unclear [3]
MR007216 Gestrinone 13-ethyl (1-OH) gestrinone Unclear Unclear [3]
MR007217 Gestrinone D-homo gestrinone Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 The Drugs.com International Drug Name Database: Gestrinone
2 Adverse drug interactions: a handbook for prescribers. Taylor and Francis group.2010.
3 DrugBank(Pharmacology-Metabolism):Gestrinone

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