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 SQOJOAFXDQDRGF-MMQTXUMRSA-N
Smiles C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O
InChI
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O10
Molecular Weight 424.4
AlogP -0.85
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 148.82
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0
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 0.1 mg/mL Cydia pomonella 12.5 %
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 26.1 %
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 76.0 %

Cross References

Resources Reference
ChEMBL CHEMBL514432
PubChem 6324617
SureChEMBL SCHEMBL12714280
ZINC ZINC08552017