Molecule ID: 467786

IUPAC Name: (4bS,10R)-10-hydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,10-tetrahydrophenanthrene-1,4-dione

Description: The molecule is an abietane diterpenoid that is 5-dehydrohorminone in which the hydroxy group at position 12 is replaced by a methoxy group. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, a secondary alcohol and a member of p-quinones. It derives from a horminone.

SMILES: COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2O

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

InChI: InChI=1S/C21H28O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h10-12,22H,7-9H2,1-6H3/t12-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 3.8