Molecule ID: 86289078

IUPAC Name: 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one

Description: The molecule is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions. It is a 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone and a member of benzodioxoles.

SMILES: COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C29H32O16/c1-37-15-5-19-18(42-11-43-19)3-12(15)14-7-39-16-6-20(17(38-2)4-13(16)22(14)31)44-27-25(34)24(33)23(32)21(45-27)8-40-28-26(35)29(36,9-30)10-41-28/h3-7,21,23-28,30,32-36H,8-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28-,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 222.0 Ų
- LogP: -1.0