Molecule ID: 72193644

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

Description: The molecule is a trihydroxyflavone that is the 4'''-O-sinapoyl derivative of isoscoparin 2''-O-arabinoside. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound, a disaccharide derivative and a cinnamate ester. It derives from an isoscoparin and a trans-sinapic acid.

SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](OC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O

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

InChI: InChI=1S/C38H40O19/c1-50-21-10-16(5-6-17(21)40)20-11-18(41)28-22(54-20)12-19(42)29(33(28)47)36-37(34(48)31(45)25(13-39)56-36)57-38-35(49)32(46)26(14-53-38)55-27(43)7-4-15-8-23(51-2)30(44)24(9-15)52-3/h4-12,25-26,31-32,34-40,42,44-49H,13-14H2,1-3H3/b7-4+/t25-,26+,31-,32+,34+,35-,36+,37-,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 290.0 Ų
- LogP: 0.9