Molecule ID: 72193660

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

Description: The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. 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(OC4O[C@H](COC(=O)/C=C/c5cc(OC)c(O)c(OC)c5)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O

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

InChI: InChI=1S/C39H42O20/c1-52-20-10-16(5-6-17(20)41)19-11-18(42)28-21(56-19)12-22(29(33(28)47)38-36(50)34(48)31(45)25(13-40)57-38)58-39-37(51)35(49)32(46)26(59-39)14-55-27(43)7-4-15-8-23(53-2)30(44)24(9-15)54-3/h4-12,25-26,31-32,34-41,44-51H,13-14H2,1-3H3/b7-4+/t25-,26-,31-,32-,34+,35+,36-,37-,38+,39?/m1/s1

Molecular Properties:
- Polar Surface Area: 310.0 Ų
- LogP: 0.1