Molecule ID: 70698012

IUPAC Name: 3-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-8-hydroxy-3,4-dihydroisochromen-1-one

Description: The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols and a disaccharide derivative. It derives from a hydrangenol.

SMILES: O=C1OC(c2ccc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Cc2cccc(O)c21

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

InChI: InChI=1S/C26H30O13/c27-10-26(34)11-36-25(22(26)32)35-9-17-19(29)20(30)21(31)24(39-17)37-14-6-4-12(5-7-14)16-8-13-2-1-3-15(28)18(13)23(33)38-16/h1-7,16-17,19-22,24-25,27-32,34H,8-11H2/t16?,17-,19-,20+,21-,22+,24-,25-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 205.0 Ų
- LogP: -0.4