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

General Information of Drug (ID: DR2329)
Drug Name
Dehydrocholic acid
Synonyms
Acolen; Bilidren; Bilostat; Biochol; Cholagon; Cholan DH; Cholic acid, dehydro-; Cholimed; Chologon; Decholin; Dee-Co; Dehychol; Dehycol; Dehycon; Dehydrocholsaeure; Dehystolin; Deidrocolico Vita; Didocol; Didrocolo; Dilabil; Doxycholpotassium; Drenobyl; Erebile; Felacrinos; Hykolex; Ketochol; Ketocholanic acid; Khologon; Novocolin; Oxycholin; Procholon; Sanocholen; Triketocholanic acid; dehydrocholate; dehydrocholic acid; 3,7,12-Triketocholanic acid; 3,7,12-Trioxo-5beta-cholanic acid; 3,7,12-Trioxocholanic acid; 81-23-2
Indication Asthma [ICD11: CA23] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 402.5 Topological Polar Surface Area 88.5
Heavy Atom Count 29 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
6674
ChEBI ID
CHEBI:31459
CAS Number
81-23-2
Formula
C24H34O5
Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
InChI
1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey
OHXPGWPVLFPUSM-KLRNGDHRSA-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
Cholic acid DM004937
221493
Reduction - Reduction 1 [3] , [2]
Dihydroxymonoketo bile acid DM004935 N. A. Reduction - Reduction 1 [3] , [2]
Monohydroxydiketoacid DM004936 N. A. Reduction - Reduction 1 [3] , [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005329 Dehydrocholic acid Dihydroxymonoketo bile acid Reduction - Reduction hdhB [3], [2]
MR005330 Dehydrocholic acid Monohydroxydiketoacid Reduction - Reduction hdhB [3], [2]
MR005331 Dehydrocholic acid Cholic acid Reduction - Reduction hdhB [3], [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Beta-hydroxysteroid dehydrogenase (hdhB) DME1189 Collinsella aerofaciens
A4ECA9_9ACTN
1.1.1.201
[2]
References
1 Dehydrocholic acid in bronchial asthma. Ther Ggw. 1953 May;92(5):183-4.
2 Identification, cloning, heterologous expression, and characterization of a NADPH-dependent 7beta-hydroxysteroid dehydrogenase from Collinsella aerofaciens. Appl Microbiol Biotechnol. 2011 Apr;90(1):127-35.
3 Triketocholanoic (dehydrocholic) acid. Hepatic metabolism and effect on bile flow and biliary lipid secretion in man

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