Molecule ID: 485187

IUPAC Name: (2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a rat metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a beta-D-glucoside, a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a biaryl and a monosaccharide derivative. It derives from an egonol.

SMILES: COc1cc(CCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(-c3ccc4c(c3)OCO4)oc12

SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][C][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][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][C][Ring2][Ring1][P][=Ring1][=C]

InChI: InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: 2.1