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 KCDFSJZEDNTQMC-MAZPRZIYSA-N
Smiles CC(=O)OC1C[C@]2(C)CC[C@H]1C2(C)C
InChI
InChI=1S/C12H20O2/c1-8(13)14-10-7-12(4)6-5-9(10)11(12,2)3/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O2
Molecular Weight 196.29
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr relative to control Leptinotarsa decemlineata 30.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr relative to control Leptinotarsa decemlineata 30.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 20.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 3.3 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 96 hr relative to control Leptinotarsa decemlineata 46.7 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 48 hr relative to control Leptinotarsa decemlineata 26.7 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 24 hr relative to control Leptinotarsa decemlineata 23.3 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 0.0 %
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 23.3 %
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 10.0 %
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 10.0 %
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 3.3 %
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 36.7 %
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 30.0 %
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 26.7 %
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 0.0 %
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 100.0 %
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 83.3 %
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 70.0 %
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 26.7 %
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 86.7 %
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 83.3 %
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 73.3 %
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 26.7 %
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 83.3 %
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 53.3 %
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 83.3 %
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 33.3 %
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 73.3 %
Induction of growth of Fusarium graminearum after 4 to 12 days Fusarium graminearum None
Antimicrobial activity against Candida albicans ATCC 14053 assessed as growth inhibition after 24 hr by broth microdilution method Candida albicans 900.0 uL/ml
Antimicrobial activity against Pseudomonas aeruginosa ATCC 9027 assessed as growth inhibition after 24 hr by broth microdilution method Pseudomonas aeruginosa 900.0 uL/ml
Antimicrobial activity against Escherichia coli ATCC 8739 assessed as growth inhibition after 24 hr by broth microdilution method Escherichia coli ATCC 8739 900.0 uL/ml
Antimicrobial activity against Staphylococcus epidermidis ATCC 12228 assessed as growth inhibition after 24 hr by broth microdilution method Staphylococcus epidermidis ATCC 12228 900.0 uL/ml
Antimicrobial activity against Staphylococcus aureus ATCC 6538 assessed as growth inhibition after 24 hr by broth microdilution method Staphylococcus aureus 900.0 uL/ml
Antifungal activity against Rhizoctonia solani assessed as mycelial growth inhibition after 4 to 12 days Rhizoctonia solani None
Antifungal activity against Fusarium culmorum assessed as mycelial growth inhibition after 4 to 12 days Fusarium culmorum None
Antifungal activity against Fusarium graminearum assessed as mycelial growth inhibition after 4 to 12 days Fusarium graminearum None
Antifungal activity against Fusarium oxysporum f. sp. lycopersici assessed as mycelial growth inhibition after 4 to 12 days Fusarium oxysporum f. sp. lycopersici None
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition after 4 to 12 days Botryotinia fuckeliana None

Cross References

Resources Reference
ChEMBL CHEMBL2106026
PubChem 70693531