cholic acid

Ligand id: 609

Name: cholic acid

Abbreviated name: CA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 97.99
Molecular weight 408.29
XLogP 4.09
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
Approved drug? Yes (FDA (2015))
IUPAC Name
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
Synonyms
cholate | Cholbam
Database Links
CAS Registry No. 81-25-4 (source: Scifinder)
ChEBI CHEBI:16359
ChEMBL Ligand CHEMBL205596
DrugBank Ligand DB02659
PubChem CID 221493
RCSB PDB Ligand CHD
Search Google for chemical match using the InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-N
Search Google for chemicals with the same backbone BHQCQFFYRZLCQQ
Search UniChem for chemical match using the InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-N
Search UniChem for chemicals with the same backbone BHQCQFFYRZLCQQ
Wikipedia Cholic_acid
Comments
Cholic acid is a primary bile acid. Along with chenodeoxycholic acid, it is one of the two major bile acids synthesized from cholesterol in the liver.