Ligand Id: 608
Ligand name chenodeoxycholic 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 6.18
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
Approved drug? Yes (source: Drugbank)
IUPAC Name
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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
International Nonproprietary Names
INN number INN
4391 chenodeoxycholic acid
Synonyms
(4R)-4-[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3,7-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
CDCA
chenodeoxycholate
Database Links
CAS Registry No. 474-25-9
ChEBI CHEBI:16755
ChEMBL Ligand 363254, 371501, 542013, 504701, 217076, 227982, 295697, 324597, 363221
DrugBank Ligand DB06777
Human Metabolome Database HMDB00518
NURSA Ligand 1015
PharmGKB Drug PA451837
PubChem CID 5748211
RCSB PDB Ligand IU5, JN3
Search on ChemSpider RUDATBOHQWOJDD-BSWAIDMHSA-N
Wikipedia Chenodeoxycholic_acid
ZINC ZINC65731154, ZINC03914808
iPHACE 71K5YZDT

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