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

General Information of Drug (ID: DR1981)
Drug Name
Hyodeoxycholic acid
Synonyms
A-Dihydroxy-5; A-cholan-24-oic acid; DGABKXLVXPYZII-SIBKNCMHSA-N; HYODEOXYCHOLIC ACID; Hyodeoxycholate; Hyodeoxycholic acid (HDCA); Hyodesoxycholic acid; Hyodesoxycholsaeure; Iodeoxycholic acid; alpha-Hyodeoxycholic acid; 3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid; 3alpha,6alpha-Dihydroxy-5beta-cholanic acid; 3alpha,6alpha-Dihydroxy-5beta-cholanoic acid; 6alpha-Hydroxylithocholate; 7-Deoxyhyocholic acid; 7A33Y6EHYK; 83-49-8; CHEBI:52023; HDCA; MFCD00003681; NSC 60672; UNII-7A33Y6EHYK
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 392.6 Topological Polar Surface Area 77.8
Heavy Atom Count 28 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5283820
ChEBI ID
CHEBI:52023
CAS Number
83-49-8
Formula
C24H40O4
Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
InChI
1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
InChIKey
DGABKXLVXPYZII-SIBKNCMHSA-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
Hyodeoxycholic acid 24-beta-D-glucuronide DM006544
126843480
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007054 Hyodeoxycholic acid Hyodeoxycholic acid 24-beta-D-glucuronide Unclear UGT2A3 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Homo sapiens
UD16_HUMAN
2.4.1.17
[2]
UDP-glucuronosyltransferase 2A3 (UGT2A3) DME0326 Homo sapiens
UD2A3_HUMAN
2.4.1.17
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
UDP-glucuronosyltransferase 1A6 (UGT1A6) DME0072 Km = 0.011 microM
UD16_HUMAN
[2]
UDP-glucuronosyltransferase 2A3 (UGT2A3) DME0326 Km = 0.044 microM
UD2A3_HUMAN
[3]
References
1 DrugBank 5.0: a major update to the DrugBank database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. (id: DB11789)
2 Structural and functional studies of UDP-glucuronosyltransferases. Drug Metab Rev. 1999 Nov;31(4):817-99.
3 Novel polymorphic human UDP-glucuronosyltransferase 2A3: cloning, functional characterization of enzyme variants, comparative tissue expression, and gene induction. Mol Pharmacol. 2008 Sep;74(3):744-54.

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