Molecule ID: 49831445

IUPAC Name: (2S)-2,7-dihydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3H-chromen-4-one

Description: The molecule is a dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of 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 a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 2-hydroxyflavanones. It derives from a (2S)-flavanone.

SMILES: COc1c(C)c(O)c(C)c2c1C(=O)C[C@@](O)(c1ccccc1)O2

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

InChI: InChI=1S/C18H18O5/c1-10-15(20)11(2)17-14(16(10)22-3)13(19)9-18(21,23-17)12-7-5-4-6-8-12/h4-8,20-21H,9H2,1-3H3/t18-/m0/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 2.5