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 NEHNMFOYXAPHSD-SNVBAGLBSA-N
Smiles C[C@H](CCC=C(C)C)CC=O
InChI
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O
Molecular Weight 154.25
AlogP 3.02
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 1.6 nL/cm2 after 4 hr Liposcelis bostrychophila -10.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 3.2 nL/cm2 after 4 hr Liposcelis bostrychophila 12.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 6.4 nL/cm2 after 4 hr Liposcelis bostrychophila 6.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 13 nL/cm2 after 4 hr Liposcelis bostrychophila 4.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 26 nL/cm2 after 4 hr Liposcelis bostrychophila 34.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 1.6 nL/cm2 after 2 hr Liposcelis bostrychophila -10.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 3.2 nL/cm2 after 2 hr Liposcelis bostrychophila -4.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 6.4 nL/cm2 after 2 hr Liposcelis bostrychophila 20.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 13 nL/cm2 after 2 hr Liposcelis bostrychophila -10.0 %
Insecticidal activity against adult Liposcelis bostrychophila (booklice) assessed as repellent activity at 26 nL/cm2 after 2 hr Liposcelis bostrychophila 36.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.0016 nL/cm2 after 4 hr Tribolium castaneum 0.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.016 nL/cm2 after 4 hr Tribolium castaneum -16.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.16 nL/cm2 after 4 hr Tribolium castaneum 6.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 1.6 nL/cm2 after 4 hr Tribolium castaneum -16.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 16 nL/cm2 after 4 hr Tribolium castaneum -4.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.016 nL/cm2 after 2 hr Tribolium castaneum 4.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.0016 nL/cm2 after 2 hr Tribolium castaneum -20.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 0.16 nL/cm2 after 2 hr Tribolium castaneum 10.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 1.6 nL/cm2 after 2 hr Tribolium castaneum -12.0 %
Insecticidal activity against adult Tribolium castaneum (red flour beetle) assessed as repellent activity at 16 nL/cm2 after 2 hr Tribolium castaneum 16.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr relative to control Leptinotarsa decemlineata 86.7 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr relative to control Leptinotarsa decemlineata 80.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 66.7 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 16.7 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr relative to control Leptinotarsa decemlineata 90.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 6.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 33.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 26.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 20.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 10.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 26.7 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 20.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr relative to control Leptinotarsa decemlineata 20.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 20.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 93.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 93.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 80.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 23.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 80.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 76.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 53.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 20.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr relative to control Leptinotarsa decemlineata 90.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 76.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 33.3 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr relative to control Leptinotarsa decemlineata 86.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr relative to control Leptinotarsa decemlineata 76.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 6.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr relative to control Leptinotarsa decemlineata 43.3 %
Toxicity to Musca domestica (house fly) applied to pronotum assessed as compound level per fly causing insect mortality measured after 24 hr Musca domestica 46.8 ug
Displacement of [3H]TBOB binding to GABA receptor in Musca domestica (house fly) heads homogenates assessed as [3H]TBOB binding at 500 uM incubated for 90 min by scintillation counting method Musca domestica 92.0 %
Insecticidal activity against abamectin-resistant female Tetranychus urticae ART-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 34.9 microg/cm3
Insecticidal activity against pyridaben-resistant female Tetranychus urticae PRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 34.9 microg/cm3
Insecticidal activity against fenpropathrin-resistant female Tetranychus urticae FRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 34.0 microg/cm3
Insecticidal activity against chlorfenapyr-resistant female Tetranychus urticae CRT-53 (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 34.8 microg/cm3
Insecticidal activity against acaricide-susceptible female Tetranychus urticae KST (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 33.9 microg/cm3

Cross References

Resources Reference
ChEMBL CHEMBL1081721
PubChem 75427
SureChEMBL SCHEMBL457495
ZINC ZINC01531600