deoxycholic acid

Ligand Id: 610
Ligand name deoxycholic acid

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 77.76
Molecular weight 392.29
XLogP 5.76
No. Lipinski's rules broken 1

Molecular properties generated using the CDK


Classification
Compound class Metabolite or derivative
IUPAC Name
(4S)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-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
Synonyms
DCA
Database Links
CAS Registry No. 83-44-3 (source: Scifinder)
ChEBI CHEBI:28834
ChEMBL Ligand 542077
Human Metabolome Database HMDB00626
PubChem CID 637628
RCSB PDB Ligand DHO, DXC
Search Google for chemical match using the InChIKey KXGVEGMKQFWNSR-ATLSNTRPSA-N
Search Google for chemicals with the same backbone KXGVEGMKQFWNSR
Wikipedia Deoxycholic_acid
ZINC ZINC32296898