Molecule ID: 70698032

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

Description: The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a 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 beta-D-glucoside, a member of dihydroisocoumarins, a monosaccharide derivative and a member of phenols. It derives from a hydrangenol.

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

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

InChI: InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)28-12-6-4-10(5-7-12)14-8-11-2-1-3-13(23)16(11)20(27)29-14/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 1.4