Synonyms
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 MOLPUWBMSBJXER-YKFMWRJQSA-N
Smiles CC(C)(C)[C@]1(O)CC2OC(=O)CC23C(=O)OC4OC(=O)[C@H](O)C134
InChI
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6?,8-,11?,13?,14+,15?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O8
Molecular Weight 326.3
AlogP -0.64
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 119.36
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.001 mg/mL Cydia pomonella 0.0 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.01 mg/mL Cydia pomonella 23.5 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 0.1 mg/mL Cydia pomonella 56.5 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 1 mg/mL Cydia pomonella 50.0 %
Inhibition of fruit-infesting behavior of Cydia pomonella (codling moth) neonates infested in apple fruit plugs assessed as feeding deterrence index at 10 mg/mL Cydia pomonella 75.0 %

Cross References

Resources Reference
ChEMBL CHEMBL133266
PubChem 44353155
SureChEMBL SCHEMBL13960090