Molecule ID: 70697868

IUPAC Name: 9-hydroxy-7-[4-[(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]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one

Description: The molecule is a glycosyloxyisoflavone that is irilone attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a disaccharide derivative. It derives from an irilone.

SMILES: O=c1c(-c2ccc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc3c(c(O)c12)OCO3

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

InChI: InChI=1S/C28H30O16/c29-6-15-19(31)22(34)24(36)27(43-15)39-8-16-20(32)23(35)25(37)28(44-16)42-11-3-1-10(2-4-11)12-7-38-13-5-14-26(41-9-40-14)21(33)17(13)18(12)30/h1-5,7,15-16,19-20,22-25,27-29,31-37H,6,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 244.0 Ų
- LogP: -1.1