Molecular Identity
(+)-Ursolic Acid
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 64945
Ursolic acid is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a geroprotector and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an ursolate. It derives from a hydride of an ursane.
2D Structure
Properties
C30H48O3
Molecular Formula
456.70
Molecular Weight
g/mol
456.3603
Exact Mass
Da
7.3
XLogP
Above Lipinski threshold
57.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
3
H-Bond Acceptors
874
Complexity
SMILES
Canonical SMILES
SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OIsomeric SMILES
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OSynonyms(20)
Ursolic acid77-52-1PrunolMalolUrsonMicromerol(+)-Ursolic acidNSC-4060NSC-167406CHEBI:9908P3M2575F3F(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidUrs-12-en-28-oic acid, 3beta-hydroxy-DTXSID70883221Oleanolate, Sodium
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to (+)-Ursolic Acid
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