Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BUBXHOXEGBNWPX-QDJULPHKSA-N
Smiles C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@]23CO3)[C@@]1(C)[C@@H]4C[C@@H]5CCO[C@H]5O4
InChI
InChI=1S/C26H38O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h14,18-23H,6-13H2,1-5H3/t14-,18+,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H38O9
Molecular Weight 494.57
AlogP 1.31
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 109.89
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 35.0
Assay Description Organism Bioactivity Reference
Antifeedant activity against adults of Henosepilachna vigintioctopunctata at 0.05 mg/cm'2 after 4 hr Henosepilachna vigintioctopunctata 10.2 %
Antifeedant activity against adults of Henosepilachna vigintioctopunctata at 0.5 mg/cm'2 after 4 hr Henosepilachna vigintioctopunctata 8.39 %
Antifeedant activity against adults of Henosepilachna vigintioctopunctata at 5 mg/cm'2 after 4 hr Henosepilachna vigintioctopunctata 39.34 %
Antifeedant activity against fourth-instar nymphs of Henosepilachna vigintioctopunctata at 0.05 mg/cm'2 after 4 hr Henosepilachna vigintioctopunctata 21.14 %
Antifeedant activity against fourth-instar nymphs of Henosepilachna vigintioctopunctata at 5 mg/cm'2 after 4 hr Henosepilachna vigintioctopunctata 39.2 %
Antifeedant activity against fourth-instar nymphs of Henosepilachna vigintioctopunctata at 0.5 mg/cm'2 after 4 hr Henosepilachna vigintioctopunctata 20.39 %

Cross References

Resources Reference
ChEMBL CHEMBL2269921
PubChem 76323253