Molecule ID: 10371340

IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

Description: The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a 4-hydroxybenzoate ester.

SMILES: Cc1c(O)c2c(c(C)c1O[C@@H]1O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]1O)O[C@H](c1cc(O)ccc1O)CC2=O

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

InChI: InChI=1S/C30H30O13/c1-12-23(35)22-19(34)10-20(17-9-16(32)7-8-18(17)33)41-28(22)13(2)27(12)43-30-26(38)25(37)24(36)21(42-30)11-40-29(39)14-3-5-15(31)6-4-14/h3-9,20-21,24-26,30-33,35-38H,10-11H2,1-2H3/t20-,21+,24+,25-,26+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 213.0 Ų
- LogP: 2.3