Molecule ID: 72193674

IUPAC Name: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Description: The molecule is a glycosyloxyflavone that is chrysoeriol in which the hydroxyl hydrogen at position 7 is replaced by a gentiobiosyl moiety. It has a role as a metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative, a gentiobioside and a glycosyloxyflavone. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.

SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O

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

InChI: InChI=1S/C28H32O16/c1-39-16-4-10(2-3-12(16)30)15-7-14(32)20-13(31)5-11(6-17(20)42-15)41-28-26(38)24(36)22(34)19(44-28)9-40-27-25(37)23(35)21(33)18(8-29)43-27/h2-7,18-19,21-31,33-38H,8-9H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 255.0 Ų
- LogP: -1.3