Molecule ID: 442260

IUPAC Name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It derives from a (2S)-flavan.

SMILES: COc1c(O)cc([C@@H]2CCc3ccc(O)cc3O2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14-,17+,18+,19-,20+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 0.9