Molecule ID: 49831443

IUPAC Name: 7-hydroxy-5-methoxy-6,8-dimethyl-3-phenylchromen-4-one

Description: The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains,H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an isoflavone.

SMILES: COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12

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

InChI: InChI=1S/C18H16O4/c1-10-15(19)11(2)18-14(17(10)21-3)16(20)13(9-22-18)12-7-5-4-6-8-12/h4-9,19H,1-3H3

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 3.5