ACEQUINOCYL

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UNII MQN165D1MB
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 QDRXWCAVUNHOGA-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2ccccc2C1=O
InChI
InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32O4
Molecular Weight 384.51
AlogP 6.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 13.0
Polar Surface Area 60.44
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 150 mg a.i./l, po administered through pollen for 11 weeks measured once a week for 11 weeks Bombus terrestris 50.0 %
Toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 150 mg a.i./l, po administered through sugar water for 11 weeks measured once a week for 11 weeks relative to control Bombus terrestris None
Contact toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 150 mg a.i./l applied on the dorsal thorax for 11 weeks measured once a week for 11 weeks relative to control Bombus terrestris None
Toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 150 mg a.i./l, po administered through pollen for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks Bombus terrestris None
Toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 150 mg a.i./l, po administered through sugar water for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks Bombus terrestris 25.0 %
Synergism ratio of LC50 for adult Tetranychus urticae BEL-1 (two-spotted spider mite) to LC50 for adult Tetranychus urticae BEL-1 in presence of 2000 mg/L GST inhibitor, DEM application Tetranychus urticae 1.1
Synergism ratio of LC50 for adult Tetranychus urticae BEL-1 (two-spotted spider mite) to LC50 for adult Tetranychus urticae BEL-1 in presence of 2000 mg/L esterase inhibitor, DEF application Tetranychus urticae 1.2
Synergism ratio of LC50 for adult Tetranychus urticae BEL-1 (two-spotted spider mite) to LC50 for adult Tetranychus urticae BEL-1 in presence of 2000 mg/L cytochrome P450 monoxygenase inhibitor, PBO Tetranychus urticae 6.9
Synergism ratio of LC50 for adult Tetranychus urticae BR-VL (two-spotted spider mite) to LC50 for adult Tetranychus urticae BR-VL in presence of 2000 mg/L GST inhibitor, DEM application Tetranychus urticae 1.5
Synergism ratio of LC50 for adult Tetranychus urticae BR-VL (two-spotted spider mite) to LC50 for adult Tetranychus urticae BR-VL in presence of 2000 mg/L esterase inhibitor, DEF application Tetranychus urticae 1.1
Synergism ratio of LC50 for adult Tetranychus urticae BR-VL (two-spotted spider mite) to LC50 for adult Tetranychus urticae BR-VL in presence of 2000 mg/L cytochrome P450 monoxygenase inhibitor, PBO Tetranychus urticae 5.6
Synergism ratio of LC50 for adult Tetranychus urticae GSS (two-spotted spider mite) to LC50 for adult Tetranychus urticae GSS in presence of 2000 mg/L GST inhibitor, DEM application Tetranychus urticae 1.4
Synergism ratio of LC50 for adult Tetranychus urticae GSS (two-spotted spider mite) to LC50 for adult Tetranychus urticae GSS in presence of 1000 mg/L esterase inhibitor, DEF application Tetranychus urticae 1.1
Synergism ratio of LC50 for adult Tetranychus urticae GSS (two-spotted spider mite) to LC50 for adult Tetranychus urticae GSS in presence of 2000 mg/L cytochrome P450 monoxygenase inhibitor, PBO Tetranychus urticae 2.26
Toxicity against adult Tetranychus urticae BEL1 (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L GST inhibitor, DEM application Tetranychus urticae 484.0 ug.mL-1
Toxicity against adult Tetranychus urticae BEL1 (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L esterase inhibitor, DEF application Tetranychus urticae 450.0 ug.mL-1
Toxicity against adult Tetranychus urticae BEL1 (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L cytochrome P450 monoxygenase inhibitor, PBO application Tetranychus urticae 79.4 ug.mL-1
Toxicity against adult Tetranychus urticae BR-VL (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L GST inhibitor, DEM application Tetranychus urticae 782.0 ug.mL-1
Toxicity against adult Tetranychus urticae BR-VL (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L esterase inhibitor, DEF application Tetranychus urticae 1060.0 ug.mL-1
Toxicity against adult Tetranychus urticae BR-VL (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L cytochrome P450 monoxygenase inhibitor, PBO application Tetranychus urticae 209.0 ug.mL-1
Toxicity against adult Tetranychus urticae GSS (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L GST inhibitor, DEM application Tetranychus urticae 8.3 ug.mL-1
Toxicity against adult Tetranychus urticae GSS (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 1000 mg/L esterase inhibitor, DEF application Tetranychus urticae 9.9 ug.mL-1
Toxicity against adult Tetranychus urticae GSS (two-spotted spider mite) in bean leaves assessed as mortality treated 24 hr after 2000 mg/L cytochrome P450 monoxygenase inhibitor, PBO application Tetranychus urticae 5.0 ug.mL-1
Toxicity against female adult Tetranychus urticae (two-spotted spider mite) F1 progeny generated from reciprocal cross between female BEL1 and male GSS in compound pretreated bean leaves assesed as mortality Tetranychus urticae 535.0 ug.mL-1
Toxicity against female adult Tetranychus urticae (two-spotted spider mite) F1 progeny generated from reciprocal cross between female GSS and male BEL1 in compound pretreated bean leaves assesed as mortality Tetranychus urticae 26.2 ug.mL-1
Toxicity against female adult Tetranychus urticae (two-spotted spider mite) F1 progeny generated from reciprocal cross between female BR-VL and male GSS in compound pretreated bean leaves assesed as mortality Tetranychus urticae 1200.0 ug.mL-1
Toxicity against female adult Tetranychus urticae (two-spotted spider mite) F1 progeny generated from reciprocal cross between female GSS and male BR-VL in compound pretreated bean leaves assesed as mortality Tetranychus urticae 22.3 ug.mL-1
Resistance ratio of LC50 for bifenazate-resistant Tetranychus urticae (two-spotted spider mite) BEL1 harboring mitochondrial P262T Cytb fixed mutation to LC50 for Tetranychus urticae GSS Tetranychus urticae 48.5
Resistance ratio of LC50 for Tetranychus urticae (two-spotted spider mite) HOL4 harboring mitochondrial G126S Cytb mutation to LC50 for Tetranychus urticae GSS Tetranychus urticae 0.9
Resistance ratio of LC50 for Tetranychus urticae HOL3 (two-spotted spider mite) harboring mitochondrial P262T Cytb heteroplasmic mutation to LC50 for Tetranychus urticae GSS Tetranychus urticae 11.1
Resistance ratio of LC50 for Tetranychus urticae HOL2 (two-spotted spider mite) harboring mitochondrial G126S Cytb mutation to LC50 for Tetranychus urticae GSS Tetranychus urticae 1.0
Resistance ratio of LC50 for Tetranychus urticae HOL1 (two-spotted spider mite) harboring mitochondrial G126S and I136T Cytb mutation to LC50 for Tetranychus urticae GSS Tetranychus urticae 0.8
Resistance ratio of LC50 for bifenazate-resistant Tetranychus urticae BR-VL (two-spotted spider mite) harboring mitochondrial G126S, S141F and D161G Cytb mutation to LC50 for Tetranychus urticae GSS Tetranychus urticae 105.0
Resistance ratio of LC50 for METI-resistant Tetranychus urticae MR-VP (two-spotted spider mite) to LC50 for Tetranychus urticae GSS Tetranychus urticae 2.7
Resistance ratio of LC50 for Tetranychus urticae MR-VL (two-spotted spider mite) to LC50 for Tetranychus urticae GSS Tetranychus urticae 1.4
Resistance ratio of LC50 for Tetranychus urticae WI (two-spotted spider mite) to LC50 for Tetranychus urticae GSS Tetranychus urticae 2.3
Resistance ratio of LC50 for bifenazate-susceptible Tetranychus urticae LS-VL (two-spotted spider mite) to LC50 for Tetranychus urticae GSS Tetranychus urticae 0.9
Toxicity against adult bifenazate-resistant Tetranychus urticae BEL1 (two-spotted spider mite) harboring mitochondrial P262T Cytb fixed mutation in compound pretreated bean leaves assessed as mortality Tetranychus urticae 548.0 ug.mL-1
Toxicity against adult Tetranychus urticae HOL4 (two-spotted spider mite) harboring mitochondrial G126S Cytb mutation in compound pretreated bean leaves assessed as mortality Tetranychus urticae 10.2 ug.mL-1
Toxicity against adult Tetranychus urticae HOL3 (two-spotted spider mite) harboring mitochondrial P262T Cytb heteroplasmic mutation in compound pretreated bean leaves assessed as mortality Tetranychus urticae 126.0 ug.mL-1
Toxicity against adult Tetranychus urticae HOL2 (two-spotted spider mite) harboring mitochondrial G126S Cytb mutation in compound pretreated bean leaves assessed as mortality Tetranychus urticae 11.2 ug.mL-1
Toxicity against adult Tetranychus urticae HOL1 (two-spotted spider mite) harboring mitochondrial G126S and I136T Cytb mutation in compound pretreated bean leaves assessed as mortality Tetranychus urticae 9.4 ug.mL-1
Contact toxicity against worker Bombus terrestris (bumblebee) assessed as mortality at 150 mg a.i./l applied on the dorsal thorax for 11 weeks measured everyday for 3 days followed by once a week for 11 weeks Bombus terrestris 25.0 %
Toxicity against adult bifenazate-resistant Tetranychus urticae BR-VL (two-spotted spider mite) harboring mitochondrial G126S, S141F and D161G Cytb mutation in compound pretreated bean leaves assessed as mortality Tetranychus urticae 1180.0 ug.mL-1
Toxicity against adult METI-resistant Tetranychus urticae MR-VP (two-spotted spider mite) in compound pretreated bean leaves assessed as mortality Tetranychus urticae 30.5 ug.mL-1
Toxicity against adult Tetranychus urticae MR-VL (two-spotted spider mite) in compound pretreated bean leaves assessed as mortality Tetranychus urticae 15.8 ug.mL-1
Toxicity against adult Tetranychus urticae WI (two-spotted spider mite) in compound pretreated bean leaves assessed as mortality Tetranychus urticae 26.5 ug.mL-1
Toxicity against adult bifenazate-susceptible Tetranychus urticae LS-VL (two-spotted spider mite) in compound pretreated bean leaves assessed as mortality Tetranychus urticae 10.7 ug.mL-1
Toxicity against adult Tetranychus urticae GSS (two-spotted spider mite) in compound pretreated bean leaves assessed as mortality Tetranychus urticae 11.3 ug.mL-1
Resistance ratio of LC50 for spirodiclofen-resistant Tetranychus urticae SR-VP (two-spotted spider mite) adults to LC50 for spirodiclofen-susceptible Tetranychus urticae LS-VL (two-spotted spider mite) adults Tetranychus urticae 3.8
Insecticidal activity against spirodiclofen-resistant Tetranychus urticae SR-VP (two-spotted spider mite) adults in kidney bean leaf disks assessed as mortality measured after 2 days Tetranychus urticae 29.6 ug.mL-1
Insecticidal activity against spirodiclofen-resistant Tetranychus urticae SR-VP (two-spotted spider mite) eggs in kidney bean leaf disks assessed as mortality measured after 1 day Tetranychus urticae 60.0 mg/L
Insecticidal activity against spirodiclofen-susceptible Tetranychus urticae LS-VL (two-spotted spider mite) adults in kidney bean leaf disks assessed as mortality after 2 day Tetranychus urticae 7.7 ug.mL-1
Resistance ratio, LC50 for adult Panonychus ulmi HS to LC50 for adult Panonychus ulmi PSR TK Panonychus ulmi 3.0
Insecticidal activity against Panonychus ulmi PSR-TK in plum tree leaf assessed as mortality at adult stage compound treated by spray application measured after 7 to 8 days treatment Panonychus ulmi 1.3 ug.mL-1
Insecticidal activity against Panonychus ulmi HS in plum tree leaf assessed as mortality at adult stage compound treated by spray application measured after 7 to 8 days treatment Panonychus ulmi 2.75 ug.mL-1
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells after 20 to 24 hr by luminescent cell viability assay Spodoptera frugiperda None
Reduction of ATP level in Spodoptera frugiperda (fall armyworm) Sf9 cells at 10 uM after 4 hr by luminescent cell viability assay Spodoptera frugiperda None

Cross References

Resources Reference
ChEMBL CHEMBL1869353
FDA SRS MQN165D1MB
PubChem 93315
SureChEMBL SCHEMBL28131
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