Molecule ID: 51041986

IUPAC Name: (2S,3R,4S,5S,6R)-2-[5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3-hydroxy-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 3'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin, a monosaccharide derivative, a beta-D-glucoside, a methoxyflavan and a flavan glycoside. It derives from a robinetinidol.

SMILES: COc1c(O)cc([C@H]2Oc3cc(O)ccc3C[C@@H]2O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C22H26O11/c1-30-21-13(26)5-10(20-12(25)4-9-2-3-11(24)7-14(9)31-20)6-15(21)32-22-19(29)18(28)17(27)16(8-23)33-22/h2-3,5-7,12,16-20,22-29H,4,8H2,1H3/t12-,16+,17+,18-,19+,20+,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -0.1