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 DSEZZMOPZLHDDU-UHFFFAOYSA-N
Smiles CCCCC(COc1ccc(cc1)C(=O)OCC)Oc2cccnc2
InChI
InChI=1S/C20H25NO4/c1-3-5-7-19(25-18-8-6-13-21-14-18)15-24-17-11-9-16(10-12-17)20(22)23-4-2/h6,8-14,19H,3-5,7,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H25NO4
Molecular Weight 343.42
AlogP 4.31
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 11.0
Polar Surface Area 57.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Induction of precocious metamorphosis in newly molted fourth-instar larvae of Bombyx mori assessed as precocious metamorphosis measured after topical treatment Bombyx mori None
Induction of precocious metamorphosis in 24 hr old third-instar larvae of Bombyx mori assessed as precocious metamorphosis at 40 ug/larva topically by antijuvenile hormone activity assay Bombyx mori 57.0 %
Induction of precocious metamorphosis in 24 hr old third-instar larvae of Bombyx mori assessed as precocious metamorphosis at 10 ug/larva topically by antijuvenile hormone activity assay Bombyx mori 47.0 %
Induction of precocious metamorphosis in 24 hr old third-instar larvae of Bombyx mori assessed as precocious metamorphosis at 1 ug/larva topically by antijuvenile hormone activity assay Bombyx mori 10.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269889
PubChem 71422975