Molecular Identity
Oleanolic Acid
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 10494
Oleanolic acid is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.
2D Structure
Properties
C30H48O3
Molecular Formula
456.70
Molecular Weight
g/mol
456.3603
Exact Mass
Da
7.5
XLogP
Above Lipinski threshold
57.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
3
H-Bond Acceptors
885
Complexity
SMILES
Canonical SMILES
SMILES: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)CIsomeric SMILES
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OSynonyms(20)
OLEANOLIC ACID508-02-1Oleanic acidCaryophyllinAstrantiagenin CGiganteumgenin CVirgaureagenin B3beta-Hydroxyolean-12-en-28-oic acidOleanololeonolic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid6SMK8R7TGJNSC-114945Olean-12-en-28-oic acid, 3-hydroxy-, (3beta)-DTXSID50858790
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Oleanolic Acid
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