oleanolic acid   Click here for help

GtoPdb Ligand ID: 3306

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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 57.53
Molecular weight 456.36
XLogP 9.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C)C
Isomeric SMILES O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
InChI Key MIJYXULNPSFWEK-GTOFXWBISA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(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
Database Links Click here for help
CAS Registry No. 508-02-1 (source: Scifinder)
ChEBI CHEBI:37659
ChEMBL Ligand CHEMBL168
GtoPdb PubChem SID 178100342
PubChem CID 10494
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Wikipedia Oleanolic_acid

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Tocris
Oleanolic acid
Cat. No. 6026