Ligand Id: 611
Ligand name lithocholic acid

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 57.53
Molecular weight 376.3
XLogP 8.26
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Summary Biological activity References Structure Similar ligands
Classification
Compound class Metabolite or derivative
IUPAC Name
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
3-α-hydroxy-5-β-cholanic acid
3-α-hydroxycholanic acid
3-hydroxycholan-24-oic acid
(4R)-4-[(3R,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-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
LCA
Lithocholate
Database Links
BindingDB Ligand 50236238
CAS Registry No. 434-13-9 (source: Scifinder)
ChEBI CHEBI:lithocholic acid
ChEMBL Ligand 325401, 364008, 364009, 364062, 504688, 438533, 504697, 261179
Human Metabolome Database HMDB00761
NURSA Ligand 1009
PubChem CID 9903
RCSB PDB Ligand 4OA
Search on ChemSpider SMEROWZSTRWXGI-HVATVPOCSA-N
Wikipedia Lithocholic_acid
ZINC ZINC03918156
iPHACE 0WZ0S7JH

Please note: some links may refer to related isomers. For more details please contact: curators@iuphar-db.org

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