Molecule ID: 132524

IUPAC Name: (4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid

Description: The molecule is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.

SMILES: CC1=C(C(=O)O)CC[C@]2(C)C3=C(CC[C@@H]12)C(=O)C(C(C)C)=CC3=O

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

InChI: InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: 3.0