Molecule ID: 72193664

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

Description: The molecule is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.

SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc(O)c4c(=O)cc(-c5cc(OC)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c5)oc4c3)[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][Branch2][=Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch1][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][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C][Ring2][Ring1][=N][=C][Ring2][Ring2][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Branch1][#Branch2][O]

InChI: InChI=1S/C40H44O21/c1-52-23-7-16(8-24(53-2)31(23)45)5-6-29(44)56-15-28-33(47)35(49)36(50)39(60-28)57-18-11-19(42)30-20(43)13-21(58-22(30)12-18)17-9-25(54-3)38(26(10-17)55-4)61-40-37(51)34(48)32(46)27(14-41)59-40/h5-13,27-28,32-37,39-42,45-51H,14-15H2,1-4H3/b6-5+/t27-,28-,32-,33-,34+,35+,36-,37-,39?,40+/m1/s1

Molecular Properties:
- Polar Surface Area: 309.0 Ų
- LogP: 0.7