Molecular Identity
Ursodeoxycholic Acid
(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
PubChem CID: 31401
Ursodeoxycholic acid is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. It has a role as a mouse metabolite and a human metabolite. It is a C24-steroid, a dihydroxy-5beta-cholanic acid and a bile acid. It is a conjugate acid of an ursodeoxycholate.
2D Structure
Properties
C24H40O4
Molecular Formula
392.60
Molecular Weight
g/mol
392.2927
Exact Mass
Da
4.9
XLogP
Drug-like (Lipinski: < 5)
77.8
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
4
H-Bond Acceptors
605
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CIsomeric SMILES
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)CSynonyms(20)
URSODEOXYCHOLIC ACIDursodiol128-13-2UDCAActigallUrsodesoxycholic acidUrso ForteDeursil3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acidAcido ursodeoxicolicoUrso 250UrsonormAcidum ursodeoxycholicum(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid(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
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Ursodeoxycholic Acid
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