3-keto-lithocholic acid

Ligand id: 2766

Name: 3-keto-lithocholic acid

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 54.37
Molecular weight 374.28
XLogP 7.85
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Metabolite or derivative
IUPAC Name
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonyms
3-keto-LCA
dehydrolithocholic acid
Database Links
CAS Registry No. 1553-56-6
ChEBI CHEBI:17639
ChEMBL Ligand CHEMBL410893
PubChem CID 5283906
RCSB PDB Ligand 3KL
Search Google for chemical match using the InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-N
Search Google for chemicals with the same backbone KIQFUORWRVZTHT