UNII 15F1B5K9A5
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 NFLGAXVYCFJBMK-DTWKUNHWSA-N
Smiles CC(C)[C@H]1CC[C@H](C)CC1=O
InChI
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O
Molecular Weight 154.25
AlogP 2.74
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Sitophilus granarius (granary weevil) assessed as mortality Sitophilus granarius 90.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 96 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 48 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 24 hr relative to control Leptinotarsa decemlineata 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 ul after 12 hr relative to control Leptinotarsa decemlineata 83.3 %
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 93.3 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 ul after 12 hr relative to control Leptinotarsa decemlineata 70.0 %
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 50.0 %
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 43.3 %
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 30.0 %
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 23.3 %
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 56.7 %
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 53.3 %
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 50.0 %
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 30.0 %
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 56.7 %
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 56.7 %
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 53.3 %
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 36.7 %
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 33.3 %
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 33.3 %
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 13.3 %
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 66.7 %
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 56.7 %
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 26.7 %
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 50.0 %
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 40.0 %
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 23.3 %
Antifungal activity against Aspergillus flavus assessed as inhibition of mycelial growth measured after 72 hr at 28 +/- 1 degC Aspergillus flavus None
Toxicity to Musca domestica (house fly) applied to pronotum assessed as compound level per fly causing insect mortality measured after 24 hr Musca domestica 96.5 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 86.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2268548
FDA SRS 15F1B5K9A5
PDB LWE
PubChem 443159
SureChEMBL SCHEMBL21711
ZINC ZINC00967523