Molecule ID: 12310340

IUPAC Name: (1S,4S,5R,9R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

Description: The molecule is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a monocarboxylic acid, a tetracyclic diterpenoid and an ent-kaurane diterpenoid.

SMILES: C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@@H]1C3

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

InChI: InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h6,14-15H,1,4-5,7-12H2,2-3H3,(H,21,22)/t14-,15+,18-,19-,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 4.6