Molecule ID: 12132943

IUPAC Name: (2S)-5-hydroxy-7-methoxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde

Description: The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde.

SMILES: COc1c(C)c(O)c2c(c1C=O)O[C@H](c1ccccc1)CC2=O

SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][=Branch1][=C][Ring1][Branch2][C][=O][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O]

InChI: InChI=1S/C18H16O5/c1-10-16(21)15-13(20)8-14(11-6-4-3-5-7-11)23-18(15)12(9-19)17(10)22-2/h3-7,9,14,21H,8H2,1-2H3/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 2.9