Molecule ID: 132133

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

Description: The molecule is a member of the class of resorcinols 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 a methyl ketone, a member of resorcinols, an enol, an enone, an aromatic ether and an aromatic ketone. It derives from a filicinic acid.

SMILES: CC(=O)C1=C(O)C(Cc2c(OCC=C(C)C)cc(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][#C][C][C][=C][Branch1][=Branch2][O][C][C][=C][Branch1][C][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/c1-14(2)8-10-28(7)26(34)19(25(33)23(17(6)30)27(28)35)12-18-21(36-11-9-15(3)4)13-20(31)22(16(5)29)24(18)32/h8-9,13,31-34H,10-12H2,1-7H3

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 5.0