Molecule ID: 56600470

IUPAC Name: methyl 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate

Description: The molecule is a member of the class of naphthols that is naphthalen-1-ol substituted by a beta-D-glucopyranosyloxy residue at position 4 and a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is an aromatic ester, a member of naphthols, a monosaccharide derivative and a beta-D-glucoside.

SMILES: COC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O

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

InChI: InChI=1S/C18H20O9/c1-25-17(24)10-6-11(8-4-2-3-5-9(8)13(10)20)26-18-16(23)15(22)14(21)12(7-19)27-18/h2-6,12,14-16,18-23H,7H2,1H3/t12-,14-,15+,16-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 1.1