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
DGABKXLVXPYZII-SIBKNCMHSA-N
InChIKey
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
Cross-matching ID
PubChem CID
5283820
ChEBI ID
CHEBI:52023
CAS Number
83-49-8
DrugBank ID
DB11789
INTEDE ID
DR1981
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.