Molecule ID: 50993827

IUPAC Name: (3S,4R)-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol

Description: The molecule is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (S)-isoflavan.

SMILES: COc1ccc2c(c1)[C@H](O)[C@@H](c1ccc(O)c(OC)c1)CO2

SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][O][Ring1][P]

InChI: InChI=1S/C17H18O5/c1-20-11-4-6-15-12(8-11)17(19)13(9-22-15)10-3-5-14(18)16(7-10)21-2/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 68.2 Ų
- LogP: 2.2