Molecule ID: 132132

IUPAC Name: 2-acetyl-4-[(6-acetyl-5,7-dihydroxy-2,2-dimethylchromen-8-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

Description: The molecule is a chromenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit 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 a chromenol, an enol, an enone, a methyl ketone and an aromatic ketone. It derives from a filicinic acid.

SMILES: CC(=O)C1=C(O)C(Cc2c(O)c(C(C)=O)c(O)c3c2OC(C)(C)C=C3)=C(O)C(C)(CC=C(C)C)C1=O

SELFIES: [C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Ring2][Ring1][C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][O][C][=C][Ring1][O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][Branch2][=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/C28H32O8/c1-13(2)8-11-28(7)25(34)18(23(33)20(15(4)30)26(28)35)12-17-22(32)19(14(3)29)21(31)16-9-10-27(5,6)36-24(16)17/h8-10,31-34H,11-12H2,1-7H3

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 4.5