Molecule ID: 129595

IUPAC Name: 2-acetyl-4-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

Description: The molecule is a benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is an enol, an enone, a methyl ketone, a benzenetriol and an aromatic ketone. It derives from a filicinic acid.

SMILES: CC(=O)C1=C(O)C(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)=C(O)C(C)(CC=C(C)C)C1=O

SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring1][P][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][S][O][=C][Branch1][C][O][C][Branch1][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring2][Ring1][S][=O]

InChI: InChI=1S/C28H34O8/c1-13(2)8-9-17-22(31)18(24(33)20(15(5)29)23(17)32)12-19-25(34)21(16(6)30)27(36)28(7,26(19)35)11-10-14(3)4/h8,10,31-35H,9,11-12H2,1-7H3

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 5.1