Molecule ID: 25096978

IUPAC Name: 4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-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, a radical scavenger and an antibacterial agent. It is a beta-hydroxy 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(=O)CC)=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][=O][C][C][=C][Ring1][=C][O][=C][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h26-30H,6-9H2,1-5H3

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 3.4