Molecule ID: 42604345

IUPAC Name: (3R,4S)-3-(2-methoxyphenyl)-7-methyl-3,4-dihydro-2H-chromen-4-ol

Description: The molecule is a member of the class of isoflavans that is isoflavan with a hydroxy group at position 4, a methyl group at position 7 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, a member of hydroxyisoflavans and a methoxyisoflavan.

SMILES: COc1ccccc1[C@@H]1COc2cc(C)ccc2[C@H]1O

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

InChI: InChI=1S/C17H18O3/c1-11-7-8-13-16(9-11)20-10-14(17(13)18)12-5-3-4-6-15(12)19-2/h3-9,14,17-18H,10H2,1-2H3/t14-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 38.7 Ų
- LogP: 2.9