Molecule ID: 467784

IUPAC Name: 6-methoxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione

Description: The molecule is a diterpenoid that is phenanthrene-3,4-dione substituted by a methoxy group at position 6, a methyl groups at positions 7 and 8 and an isopropyl group at position 2. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an aromatic ether, a diterpenoid, a member of phenanthrenes and a member of orthoquinones.

SMILES: COc1cc2c3c(ccc2c(C)c1C)C=C(C(C)C)C(=O)C3=O

SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][P][=O]

InChI: InChI=1S/C20H20O3/c1-10(2)15-8-13-6-7-14-11(3)12(4)17(23-5)9-16(14)18(13)20(22)19(15)21/h6-10H,1-5H3

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 4.6