Molecule ID: 11954006

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

Description: The molecule is a trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. It is a member of flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s, a trihydroxyflavone and a cinnamate ester. It derives from a kaempferol and a trans-4-coumaric acid.

SMILES: O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 371.0 Ų
- LogP: -0.7