Molecule ID: 72193650

IUPAC Name: [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Description: The molecule is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a 6-p-coumaroylglucosyl residue. It has a role as a metabolite. It is a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone and a 4-coumaric acid.

SMILES: COc1cc(-c2cc(=O)c3c(O)cc(OC4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O

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

InChI: InChI=1S/C31H28O13/c1-40-23-10-16(5-8-19(23)33)22-13-21(35)27-20(34)11-18(12-24(27)43-22)42-31-30(39)29(38)28(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,28-34,37-39H,14H2,1H3/b9-4+/t25-,28-,29+,30-,31?/m1/s1

Molecular Properties:
- Polar Surface Area: 202.0 Ų
- LogP: 2.6