Molecule ID: 14332899

IUPAC Name: (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Description: The molecule is a member of the class of catechins that is (+)-catechin in which the hydroxy group at position 3' has been replaced by a methoxy group. It is a metabolite of (+)-catechin, a major polyphenol found in several fruits and vegetables. It has a role as a plant metabolite. It is a catechin, a polyphenol and a monomethoxybenzene. It derives from a (+)-catechin.

SMILES: COc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O

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

InChI: InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 99.4 Ų
- LogP: 0.7