Molecule ID: 25096977

IUPAC Name: 2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

Description: The molecule is a polyphenol that is a phloroglucinol derivative isolated from the rhizomes of Dryopteris crassirhizoma and has been shown to exhibit radical scavenging and antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a beta-hydroxy ketone, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.

SMILES: CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O

SELFIES: [C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][C][=C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=N][O][=C][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h25-29H,6-8H2,1-5H3

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 3.0