Molecule ID: 72193649

IUPAC Name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-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-(4,5-dihydroxy-2-methoxyphenyl)prop-2-enoate

Description: The molecule is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-(6-methoxycaffeoyl)glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone and a glycosyloxyflavone. It derives from an isovitexin and a trans-caffeic acid.

SMILES: COc1cc(O)c(O)cc1/C=C/C(=O)OC[C@H]1OC(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C37H38O19/c1-51-20-9-18(41)17(40)8-15(20)4-7-26(43)52-13-25-30(45)33(48)35(50)37(56-25)55-23-11-22-27(19(42)10-21(53-22)14-2-5-16(39)6-3-14)31(46)28(23)36-34(49)32(47)29(44)24(12-38)54-36/h2-11,24-25,29-30,32-41,44-50H,12-13H2,1H3/b7-4+/t24-,25-,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1

Molecular Properties:
- Polar Surface Area: 312.0 Ų
- LogP: -0.2