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 LLQCRTZROWMVOL-JISBIHODSA-N
Smiles C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C=C[C@@]13O
InChI
InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18O4
Molecular Weight 262.3
AlogP 1.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 63.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Larvicidal activity against Helicoverpa zea (corn earworm) assessed as growth inhibition at 3 mM/kg relative to control by chronic feeding bioassay Helicoverpa zea 59.0 %

Cross References

Resources Reference
ChEMBL CHEMBL401149
PubChem 442288
SureChEMBL SCHEMBL382003