Molecule ID: 70697754

IUPAC Name: (1S,2R,4aS,6aS,6aS,6bR,8aS,10R,11R,12aR,14bS)-8a,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 5 (the 2alpha,3beta stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a triol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an ursane.

SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@]5(O)CC[C@]43C)[C@H]12

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

InChI: InChI=1S/C30H48O5/c1-17-10-11-29(24(33)34)14-12-26(5)19(22(29)18(17)2)8-9-21-27(26,6)13-15-30(35)25(3,4)23(32)20(31)16-28(21,30)7/h8,17-18,20-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23+,26-,27-,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 4.9