Molecule ID: 16216016

IUPAC Name: (2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-3-(methylaminomethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a monosaccharide derivative that is 1,4-dihydroxybenzene substituted by a (methylamino)methyl group at position 6 and a beta-D-glucopyranosyloxy residue at position 2. Isolated from Anagallis monelli, it exhibits antimutagenic and antioxidant activities. It has a role as a metabolite, an antimutagen and an antioxidant. It is a member of hydroquinones, a beta-D-glucoside, a monosaccharide derivative and a secondary amino compound.

SMILES: CNCc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O

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

InChI: InChI=1S/C14H21NO8/c1-15-4-6-2-7(17)3-8(10(6)18)22-14-13(21)12(20)11(19)9(5-16)23-14/h2-3,9,11-21H,4-5H2,1H3/t9-,11-,12+,13-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: -1.0