Molecule ID: 52952636

IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate

Description: The molecule is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a dihydroxyflavone and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.

SMILES: CC(=O)O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 272.0 Ų
- LogP: -0.5