Molecule ID: 56656175

IUPAC Name: (2S,3S)-3,5,7-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one

Description: The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). 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 member of dihydroflavonols, a trihydroxyflavanone and a secondary alpha-hydroxy ketone.

SMILES: Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](O)[C@H](c1ccccc1)O2

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

InChI: InChI=1S/C17H16O5/c1-8-12(18)9(2)16-11(13(8)19)14(20)15(21)17(22-16)10-6-4-3-5-7-10/h3-7,15,17-19,21H,1-2H3/t15-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 2.9