Molecule ID: 10205431

IUPAC Name: 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one

Description: The molecule is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, a histamine antagonist and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a chromenol, a methyl ketone, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.

SMILES: CCC(C)C(=O)c1c(O)c(Cc2c(O)c(C)c(O)c(C(C)=O)c2O)c(O)c2c1OC(C)(C)C=C2

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

InChI: InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 5.2