ursodeoxycholic acid

Ligand id: 7104

Name: ursodeoxycholic acid

Structure and Physico-chemical Properties

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

Classification
Compound class Metabolite or derivative
Approved drug? Yes (UK (2003))
IUPAC Name
(4R)-4-[(3R,5S,7S,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
4920 ursodeoxycholic acid
Synonyms
Actigall® | UDCA
Database Links
CAS Registry No. 128-13-2
ChEBI CHEBI:9907
ChEMBL Ligand CHEMBL1551
DrugBank Ligand DB01586
PubChem CID 31401
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Search UniChem for chemical match using the InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-N
Search UniChem for chemicals with the same backbone RUDATBOHQWOJDD
Wikipedia Ursodeoxycholic acid
Comments
Unfortunately ursodeoxycholic acid is found in large quantities in bear bile [1] and this results in the practice of 'farming' bears for bile extraction, in some east Asian countries.