2-HYDROXY-3-(1,1-DIMETHYLALLYL-1,4-NAPHTHOQUINONE)

/static/temp/default.svg Search structure
Molecule Category Free-form
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 NKUYBNCXFLAOEC-UHFFFAOYSA-N
Smiles CC(C)(C=C)C1=C(O)C(=O)c2ccccc2C1=O
InChI
InChI=1S/C15H14O3/c1-4-15(2,3)11-12(16)9-7-5-6-8-10(9)13(17)14(11)18/h4-8,18H,1H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O3
Molecular Weight 242.27
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.37
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 18.0
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 15.8 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 0.12
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 0.45
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 0.69
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 0.12
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 0.41
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 0.71
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 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 50 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 65.0 %
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 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as mortality applied topically onto abdomen measured after 7 days Spodoptera frugiperda 3.64 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 6.8 %
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 35.5 %
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 98.0 %
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 41.7 %
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 66.7 %
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 4.1 %
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 4.1 %
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 39.8 %
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 64.3 %
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 7.8 %
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 9.0 %
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 27.7 %
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 35.6 %
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 91.7 %
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 95.8 %
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 83.3 %
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 41.7 %
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 10.0 %
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 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 10 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 24.2 %
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 50.8 %
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 5.0 %
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 7 days (Rvb = 100%) Spodoptera frugiperda 15.9 %
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 29.3 %
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 47.4 %

Cross References

Resources Reference
ChEMBL CHEMBL2268882
SureChEMBL SCHEMBL4784189
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