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 UCEUIXXYXCUUSN-FZWBFHRNSA-N
Smiles C[C@]1(CC[C@H]2C(=CC[C@@H]3[C@](C)(CO)CC[C@@H]4C[C@]234)C1)C=C
InChI
InChI=1S/C20H30O/c1-4-18(2)9-8-16-14(11-18)5-6-17-19(3,13-21)10-7-15-12-20(15,16)17/h4-5,15-17,21H,1,6-13H2,2-3H3/t15-,16+,17-,18-,19+,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O
Molecular Weight 286.45
AlogP 4.1
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Growth inhibitory activity against po dosed fourth-instar larvae of Spodoptera frugiperda (fall armyworm) assessed as proportion of prothetely appearance of precocious pupal structure in larvae after 48 to 72 hr Spodoptera frugiperda 30.0 %
Growth inhibitory activity against po dosed Spodoptera frugiperda (fall armyworm) larvae assessed as promotion of apolysis to fifth instar with ecdysis inhibition at 5 to 20 ug/ml Spodoptera frugiperda None
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality after 72 hr by not choice test Drosophila melanogaster 9.2 ug.mL-1
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 35 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.1
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 20 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.19
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 10 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.25
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 5 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.45
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 35 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.09
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 20 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.19
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 10 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.21
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 5 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.41
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in adult emergence at 35 ug/ml Spodoptera frugiperda 0.0 %
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in adult emergence at 20 ug/ml Spodoptera frugiperda 0.0 %
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in pupae weight at 25 ug/ml Spodoptera frugiperda None
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as delay in time to pupation at 5 ug/ml Spodoptera frugiperda 24.0 day
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in survival pupation at >10 ug/ml Spodoptera frugiperda 0.0 %
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 35 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 100.0 %
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 20 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 98.0 %
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 10 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 30.0 %
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 5 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 0.0 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as mortality applied topically onto abdomen measured after 7 days Spodoptera frugiperda 3.02 ug ml-1
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 20 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 0.0 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 10 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 3.5 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 5 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 27.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 40 ug/ml after 7 days Spodoptera frugiperda None
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 50 to 100 ug/ml after 7 days Spodoptera frugiperda 100.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 50 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 100.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 35 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 100.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 20 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 100.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 10 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 68.6 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 5 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 55.8 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 50 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 35 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 20 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 10 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 30.8 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 5 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 55.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 50 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 35 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 20 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 10 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 10.6 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 5 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 20.1 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 50 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 100.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 20 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 55.8 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 35 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 98.4 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 10 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 37.3 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 5 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 20.8 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 35 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 7.5 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 50 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 20 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 18.3 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 10 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 39.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 5 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 68.7 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 50 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 0.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 35 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 1.4 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 20 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 6.8 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 10 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 17.1 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 5 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 25.1 %

Cross References

Resources Reference
ChEMBL CHEMBL2268883
PubChem 76334023