Molecule ID: 10322911

IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

Description: The molecule is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite, an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent and a nephroprotective agent. It is a carbopolycyclic compound, an enone, a cyclic ketone, an arenecarbaldehyde, an oxo monocarboxylic acid and a member of benzenediols.

SMILES: C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

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

InChI: InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 6.2