Synonyms
UNII 0LD7P9153C
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 YREQHYQNNWYQCJ-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)C(C)(C)COCc2cccc(Oc3ccccc3)c2
InChI
InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28O3
Molecular Weight 376.49
AlogP 6.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 27.69
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Hydrophobicity, log P of the compound in octanol-water by shaking-flask method None 7.05
Insecticidal activity against adult Doru luteipes (earwigs) in compound treated maize leaf assessed as insect avoidance by behavioral bioassay Doru None
Relative toxicity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured by Time-mortality bioassay Spodoptera frugiperda 1.0
Insecticidal activity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured by Time-mortality bioassay Spodoptera frugiperda 17.03 min
Selectivity ratio of LC50 for adult earwig species Doru luteipes to LC50 for second instar fall armyworm Spodoptera frugiperda by concentration-mortality bioassay None 198.1
Relative toxicity in adult Doru luteipes (earwigs) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Doru 1133.5
Insecticidal activity against adult Doru luteipes (earwigs) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Doru 667.8 ug.mL-1
Relative toxicity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Spodoptera frugiperda 1.25
Insecticidal activity in second instar Spodoptera frugiperda (fall armyworm) in compound treated maize leaf assessed as mortality measured after 48 hr by concentration-mortality bioassay Spodoptera frugiperda 3.37 ug.mL-1
Ratio of EC50 for Daphnia magna to EC50 for first instar larvae of Cheumatopsyche brevilineata None 0.69
Insecticidal activity against first-instar larvae of Cheumatopsyche brevilineata after 48 hr Cheumatopsyche 0.000116 ug.mL-1
Octanol-water partition coefficient, log KOW of the compound None 7.05
Insecticidal activity against Daphnia magna after 48 hr Daphnia magna 0.00057 ug.mL-1
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Gaschiga isolated from tomato plant to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 4.0
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Ngong to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 2.0
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from tomato plant to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 10.0
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Tchollire to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 3.0
Resistance factor, ratio of LD50 for fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from maize plant to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 5.0
Resistance factor, ratio of LD50 for fourth-instar larval stage of pyrethroid-resistance Helicoverpa armigera laboratory strain GS-RR06 to LD50 for fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 Helicoverpa armigera 2.0
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Gaschiga isolated from tomato plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 229.3 microgAi/g
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Ngong isolated from cotton plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 136.6 microgAi/g
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from tomato plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 531.4 microgAi/g
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Pitoa isolated from maize plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 285.3 microgAi/g
Insecticidal activity against fourth-instar larval stage of Helicoverpa armigera field strain Tchollire isolated from cotton plant assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 152.2 microgAi/g
Insecticidal activity against fourth-instar larval stage of pyrethroid-resistance Helicoverpa armigera laboratory strain GS-RR06 assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 135.7 microgAi/g
Insecticidal activity against fourth-instar larval stage of pyrethroid-susceptible Helicoverpa armigera laboratory strain BK-77 assessed as mortality applied topically onto thorax measured after 48 hr Helicoverpa armigera 55.5 microgAi/g
Ratio of LD50 for Laodelphax striatella Ibaraki (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 1.1
Ratio of LD50 for Laodelphax striatella Kumamoto (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 1.7
Insecticidal activity against Laodelphax striatella Ibaraki (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 1.7 mg.kg-1
Insecticidal activity against Laodelphax striatella Kumamoto (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 2.7 mg.kg-1
Insecticidal activity against susceptible Laodelphax striatella (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 1.6 mg.kg-1
Insecticidal activity against third-instar larvae of Spodoptera litura infested compound-treated cabbage leaf assessed as mortality after 48 hr in presence of piperonyl butoxide Spodoptera litura 9.79
Induction of depolarization in Procambarus clarkii (crayfish) giant axons assessed as transient inward sodium currents at -100 to -20 mV holding potential at 2 x 10 '-5 M Procambarus clarkii None
Induction of repetitive firing in excised nerve cord of Periplaneta americana (American cockroach) measured up to 32 min None 8.0
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) infested kidney bean leaf disk assessed as mortality measured after 48 hr Tetranychus urticae 3.48
Insecticidal activity against Periplaneta americana (American cockroach) assessed as paralysis/mortality compound injected into abdomen after 24 hr Periplaneta americana 9.49
Insecticidal activity against third-instar larvae of Spodoptera litura infested compound-treated cabbage leaf assessed as mortality after 48 hr Spodoptera litura 4.68
Insecticidal activity against young stage of Cacopsylla melanoneura in apple plant assessed as mortality at 135 g/ha treated for 14 days measured after 7 days relative to control Cacopsylla melanoneura 100.0 %
Insecticidal activity against young stage of Cacopsylla melanoneura in apple plant assessed as mortality at 135 g/ha treated for 7 days measured after 7 days relative to control Cacopsylla melanoneura 100.0 %
Insecticidal activity against young stage of Cacopsylla melanoneura in apple plant assessed as mortality at 135 g/ha treated for 1 hr measured after 7 days relative to control Cacopsylla melanoneura 98.3 %
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as reduction of progeny per female at 135 g/ha treated for 14 days measured after 7 days Cacopsylla melanoneura None
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as overwintered female mortality at 135 g/ha treated for 14 days measured after 3 days relative to control Cacopsylla melanoneura 100.0 %
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as overwintered female mortality at 135 g/ha treated for 14 days measured after 1 day relative to control Cacopsylla melanoneura 100.0 %
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as reduction of progeny per female at 135 g/ha treated for 7 days measured after 7 days Cacopsylla melanoneura None
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as overwintered female mortality at 135 g/ha treated for 7 days measured after 3 days relative to control Cacopsylla melanoneura 93.3 %
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as overwintered female mortality at 135 g/ha treated for 7 days measured after 1 day relative to control Cacopsylla melanoneura 93.3 %
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as reduction of progeny per female at 135 g/ha treated for 1 hr measured after 7 days Cacopsylla melanoneura None
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as overwintered female mortality at 135 g/ha treated for 1 hr measured after 3 days relative to control Cacopsylla melanoneura 100.0 %
Insecticidal activity against adult of Cacopsylla melanoneura in apple plant assessed as overwintered female mortality at 135 g/ha treated for 1 hr measured after 1 day relative to control Cacopsylla melanoneura 93.3 %

Cross References

Resources Reference
ChEMBL CHEMBL2105573
FDA SRS 0LD7P9153C
PubChem 71245
SureChEMBL SCHEMBL27691
ZINC ZINC02558051