Molecule ID: 70686443

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

Description: The molecule is a beta-D-glucoside that is sesaminol in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. A metabolite found in sesame seeds. It has a role as a plant metabolite. It is a beta-D-glucoside, a furofuran and a member of benzodioxoles. It derives from a sesaminol.

SMILES: OC[C@H]1O[C@@H](Oc2cc3c(cc2[C@H]2OC[C@H]4[C@@H]2CO[C@@H]4c2ccc4c(c2)OCO4)OCO3)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2/t13-,14-,20+,21+,22-,23+,24+,25+,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 0.5