Molecule ID: 42604344

IUPAC Name: (3R,4S)-3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol

Description: The molecule is a member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has a role as a metabolite and an anti-inflammatory agent. It is a secondary alcohol, a monomethoxybenzene and a member of hydroxyisoflavans.

SMILES: COc1cc(O)ccc1[C@@H]1COc2cc(O)ccc2[C@H]1O

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

InChI: InChI=1S/C16H16O5/c1-20-14-6-9(17)2-4-11(14)13-8-21-15-7-10(18)3-5-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 79.2 Ų
- LogP: 1.8