Molecule ID: 71728409

IUPAC Name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description: The molecule is a glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has a role as a metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a dimethoxyflavone, a cinnamate ester, a monosaccharide derivative and a D-glucoside. It derives from a trans-sinapic acid and a tricin 7-O-glucoside.

SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc(O)c4c(=O)cc(-c5cc(OC)c(O)c(OC)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O

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

InChI: InChI=1S/C34H34O16/c1-43-22-7-15(8-23(44-2)29(22)38)5-6-27(37)47-14-26-31(40)32(41)33(42)34(50-26)48-17-11-18(35)28-19(36)13-20(49-21(28)12-17)16-9-24(45-3)30(39)25(10-16)46-4/h5-13,26,31-35,38-42H,14H2,1-4H3/b6-5+/t26-,31-,32+,33-,34?/m1/s1

Molecular Properties:
- Polar Surface Area: 229.0 Ų
- LogP: 2.5