Molecule ID: 72193671

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

Description: The molecule is a C-glycosyl compound that is isoorientin 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 trihydroxyflavone, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a trans-sinapic acid.

SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O

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

InChI: InChI=1S/C38H40O20/c1-52-22-7-14(8-23(53-2)29(22)44)3-6-26(43)54-13-25-31(46)34(49)36(51)38(58-25)57-21-11-20-27(18(42)10-19(55-20)15-4-5-16(40)17(41)9-15)32(47)28(21)37-35(50)33(48)30(45)24(12-39)56-37/h3-11,24-25,30-31,33-41,44-51H,12-13H2,1-2H3/b6-3+/t24-,25-,30-,31-,33+,34+,35-,36-,37+,38?/m1/s1

Molecular Properties:
- Polar Surface Area: 321.0 Ų
- LogP: -0.3