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

General Information of Drug (ID: DR0023)
Drug Name
Hydroxy-cholesten-one
Synonyms
A-Hydroxy-4-cholesten-3-one; Cholest-4-en-7alpha-ol-3-one; 7 Alpha-hydroxy-4-cholesten-3-one; (7; (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; 3862-25-7; 4-Cholesten-7-alpha-ol-3-one; 7-Hydroxycholest-4-en-3-one; 7a-hydroxy-cholestene-3-one; 7alpha-Hydroxy-4-cholesten-3-one; 7alpha-Hydroxycholest-4-en-3-one; A)-7-Hydroxycholest-4-en-3-one
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 400.6 Topological Polar Surface Area 37.3
Heavy Atom Count 29 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
123743
ChEBI ID
CHEBI:17899
CAS Number
3862-25-7
Formula
C27H44O2
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C
InChI
1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
IOIZWEJGGCZDOL-RQDYSCIWSA-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
Unclear DM009999 N. A. Hydrolysis - Hydrolysis . [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007044 Hydroxy-cholesten-one Unclear Hydrolysis - Hydrolysis AKR1D1 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldo-keto reductase 1D1 (AKR1D1) DME0400 Homo sapiens
AK1D1_HUMAN
1.3.1.3
[2]
References
1 The action of cholesterol:oxygen oxidoreductase on cholest-5-ene-3beta, 7alpha-diol and the enzymatic preparation of the labeled cholest-4-en-7alpha-ol-3-one. Hiroshima J Med Sci. 1974 Dec;23(4):265-72.
2 The effect of disease associated point mutations on 5-beta-reductase (AKR1D1) enzyme function. Chem Biol Interact. 2011 May 30;191(1-3):250-4.
3 The mechanisms of human hotdog-fold thioesterase 2 (hTHEM2) substrate recognition and catalysis illuminated by a structure and function based analysis. Biochemistry. 2009 Feb 17;48(6):1293-304.

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