Details of the Drug

General Information of Drug (ID: DMSIWD0)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 392.6
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H40O4
IUPAC Name
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
InChI
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
Cross-matching ID
PubChem CID
5283820
ChEBI ID
CHEMBL272621
CAS Number
83-49-8
UNII
7A33Y6EHYK
DrugBank ID
DB11789
INTEDE ID
DR1981
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 1A6 (UGT1A6) DESD26P UD16_HUMAN Substrate [1]
UDP-glucuronosyltransferase 2A3 (UGT2A3) DEWBT6H UD2A3_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
UDP-glucuronosyltransferase 2B4 OTSZZP0B UD2B4_HUMAN Biotransformations [3]
UDP-glucuronosyltransferase 2B7 OT2Q71VQ UD2B7_HUMAN Biotransformations [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structural and functional studies of UDP-glucuronosyltransferases. Drug Metab Rev. 1999 Nov;31(4):817-99.
2 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.
3 Isolation and characterization of hyodeoxycholic-acid: UDP-glucuronosyltransferase from human liver. Eur J Biochem. 1991 Sep 1;200(2):393-400. doi: 10.1111/j.1432-1033.1991.tb16197.x.
4 Complementary deoxyribonucleic acid cloning and expression of a human liver uridine diphosphate-glucuronosyltransferase glucuronidating carboxylic acid-containing drugs. J Pharmacol Exp Ther. 1993 Jan;264(1):475-9.