Molecule ID: 21575212

IUPAC Name: [(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

Description: The molecule is a semisynthetic monoterpene glycoside obtained by acetylation of the 6'-position of the natural product paeoniflorin. It has a role as an anti-inflammatory agent and an anti-allergic agent. It is a beta-D-glucoside, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, a benzoate ester, an acetate ester, an O-acyl carbohydrate and a semisynthetic derivative. It derives from a paeoniflorin.

SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@]23C[C@@H]4[C@@]2(COC(=O)c2ccccc2)[C@H]2O[C@]4(O)C[C@]3(C)O2)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C25H30O12/c1-12(26)32-9-14-16(27)17(28)18(29)20(34-14)35-25-8-15-23(25,11-33-19(30)13-6-4-3-5-7-13)21-36-22(25,2)10-24(15,31)37-21/h3-7,14-18,20-21,27-29,31H,8-11H2,1-2H3/t14-,15-,16-,17+,18-,20+,21-,22+,23+,24-,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 170.0 Ų
- LogP: -1.0