Molecule ID: 72193673

IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description: The molecule is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a 6-O-sinapoyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin and a trans-sinapic acid.

SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@H]2O)cc(OC)c1O

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

InChI: InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)44)3-8-26(43)53-14-25-31(46)33(48)35(50)38(56-25)57-37-34(49)30(45)24(13-39)55-36(37)28-19(42)12-21-27(32(28)47)18(41)11-20(54-21)16-4-6-17(40)7-5-16/h3-12,24-25,30-31,33-40,42,44-50H,13-14H2,1-2H3/b8-3+/t24-,25-,30-,31+,33+,34+,35-,36+,37-,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 301.0 Ų
- LogP: 0.3