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 BTOOMMSARUJSAL-YYJSSNLHSA-N
Smiles OC1C[C@H]2CC(O[C@H]2O1)C3CCCCC3
InChI
InChI=1S/C12H20O3/c13-11-7-9-6-10(14-12(9)15-11)8-4-2-1-3-5-8/h8-13H,1-7H2/t9-,10?,11?,12+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O3
Molecular Weight 212.29
AlogP 1.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 38.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Post-ingestive toxicity in Pieris brassicae on cabbage leaf discs at 5 mM Pieris brassicae None
Antifeedant activity against fifth-instar larvae of Pieris brassicae on cabbage leaf discs at 5 mM measured upto 3 hr time period by two-choice bioassay Pieris brassicae 10.0 %
Antifeedant activity against fifth-instar larvae of Pieris brassicae on cabbage leaf discs at 5 mM measured 1.5 to 3 hr time period by no-choice bioassay Pieris brassicae 15.9 %
Antifeedant activity against fifth-instar larvae of Pieris brassicae on cabbage leaf discs at 5 mM measured 0 to 1.5 hr time period by no-choice bioassay Pieris brassicae 18.6 %

Cross References

Resources Reference
ChEMBL CHEMBL2269669
PubChem 76319627