Molecule ID: 53359463

IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a furofuran, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a pinoresinol.

SMILES: COc1cc([C@H]2O[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O

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

InChI: InChI=1S/C26H32O12/c1-33-16-7-11(3-5-14(16)28)23-13-10-35-24(12-4-6-15(29)17(8-12)34-2)19(13)25(37-23)38-26-22(32)21(31)20(30)18(9-27)36-26/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19-,20+,21-,22+,23+,24-,25+,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 177.0 Ų
- LogP: 0.2