Molecule ID: 53493584

IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10R,12aS,13R,14bS)-10-hydroxy-13-methoxy-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

Description: The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, an ether and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.

SMILES: CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]12

SELFIES: [C][O][C@@H1][C][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][Branch2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring2][Ring1][P][Ring1][#C]

InChI: InChI=1S/C31H50O4/c1-26(2)13-15-31(25(33)34)16-14-29(6)19(20(31)18-26)17-21(35-8)24-28(5)11-10-23(32)27(3,4)22(28)9-12-30(24,29)7/h17,20-24,32H,9-16,18H2,1-8H3,(H,33,34)/t20-,21+,22-,23+,24+,28-,29+,30+,31-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 6.9