Synonyms
UNII 21M14KDA67
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 WUOACPNHFRMFPN-SECBINFHSA-N
Smiles CC1=CC[C@H](CC1)C(C)(C)O
InChI
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O
Molecular Weight 154.25
AlogP 2.42
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Aspergillus flavus assessed as mycelial growth at 60 uL after 4 to 12 days by agar disk diffusion method relative to untreated control Aspergillus flavus 100.0 %
Antifungal activity against Aspergillus flavus assessed as mycelial growth at 20 uL after 4 to 12 days by agar disk diffusion method relative to untreated control Aspergillus flavus 100.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 96 hr relative to control Leptinotarsa decemlineata 23.3 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 48 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 24 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 12 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 96 hr relative to control Leptinotarsa decemlineata 16.7 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 48 hr relative to control Leptinotarsa decemlineata 6.7 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 24 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against adult Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg 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 mg 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 mg 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 20 mg after 24 hr relative to control Leptinotarsa decemlineata 13.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 12 hr relative to control Leptinotarsa decemlineata 13.3 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 0.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 0.0 %
Insecticidal activity against third-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 24 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 10 mg 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 mg after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 10.0 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 6.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 3.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg 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 10 mg after 96 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 13.3 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 48 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 6.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 24 hr (Rvb = 3.3 +/- 3.3%) Leptinotarsa decemlineata 6.7 %
Insecticidal activity against second-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 12 hr relative to control Leptinotarsa decemlineata 0.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 48 hr relative to control Leptinotarsa decemlineata 13.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 96 hr relative to control Leptinotarsa decemlineata 30.0 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 48 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 mg after 24 hr relative to control Leptinotarsa decemlineata 23.3 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 20 mg after 12 hr relative to control Leptinotarsa decemlineata 16.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 96 hr relative to control Leptinotarsa decemlineata 16.7 %
Insecticidal activity against first-instar larval stage of Leptinotarsa decemlineata infested potato leaves assessed as mortality at 10 mg after 24 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 mg after 12 hr relative to control Leptinotarsa decemlineata 3.3 %
Toxicity to Musca domestica (house fly) applied to pronotum assessed as compound level per fly causing insect mortality measured after 24 hr Musca domestica 137.5 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 95.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days Corticium 100.0 %
Antimicrobial activity against Corticium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days Corticium 71.8 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 1000 ppm at 27 degC measured after 4 days Pythium 100.0 %
Antimicrobial activity against Pythium sp. assessed as inhibition of mycelial growth on potato dextrose agar at 100 ppm at 27 degC measured after 4 days Pythium 11.2 %
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 44.1 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 44.2 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 43.9 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 39.3 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 36.1 microg/cm3

Cross References

Resources Reference
ChEMBL CHEMBL447597
FDA SRS 21M14KDA67
PDB XGE
PubChem 443162
SureChEMBL SCHEMBL980991
ZINC ZINC00967595