ACETOSIDE

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Synonyms
Molecule Category Free-form
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 FBSKJMQYURKNSU-QYBPYJDPSA-N
Smiles C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c4ccc(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36O15
Molecular Weight 624.59
AlogP 0.48
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 11.0
Polar Surface Area 245.28
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed induction of prothetely appearance of precocious pupal structures in larvae at 50 ug/ml, po after 48 to 72 hr Spodoptera frugiperda None
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed inhibition of ecdysis at 25 ug/ml, po after 21 days Spodoptera frugiperda None
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed induction of apolysis at 25 ug/ml, po after 21 days Spodoptera frugiperda None
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 50 ppm relative to control Spodoptera frugiperda 0.1
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 35 ppm relative to control Spodoptera frugiperda 0.15
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 25 ppm relative to control Spodoptera frugiperda 0.45
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 10 ppm relative to control Spodoptera frugiperda 0.67
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 50 ppm Spodoptera frugiperda 0.07
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 35 ppm Spodoptera frugiperda 0.09
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 25 ppm Spodoptera frugiperda 0.41
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed growth index at 10 ppm Spodoptera frugiperda 0.66
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed mortality at 50 ppm after 21 days relative to control Spodoptera frugiperda 100.0 %
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed mortality at 35 ppm after 21 days relative to control Spodoptera frugiperda 100.0 %
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed mortality at 20 ppm after 21 days relative to control Spodoptera frugiperda 100.0 %
Insecticidal activity against larvae of Spodoptera frugiperda (fall armyworm) assessed mortality at 10 ppm after 21 days relative to control Spodoptera frugiperda 81.3 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of adult emergence at 50 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of adult emergence at 35 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of adult emergence at 20 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of adult emergence at 10 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of pupation at 50 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of pupation at 35 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of pupation at 20 ppm after 21 days relative to control Spodoptera frugiperda 3.1 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of pupation at 10 ppm after 21 days relative to control Spodoptera frugiperda 3.1 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of weight gain at 50 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of weight gain at 35 ppm after 21 days relative to control Spodoptera frugiperda 0.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of weight gain at 20 ppm after 21 days relative to control Spodoptera frugiperda 1.35 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) assessed reduction of weight gain at 10 ppm after 21 days relative to control Spodoptera frugiperda 2.15 %
Insecticidal activity against larvae of Drosophila melanogaster assessed as mortality after 72 hr by not choice test Drosophila melanogaster 8.08 ug.mL-1
Insecticidal activity against larvae of Drosophila melanogaster assessed as mortality at 100 ug/ml after 72 hr by not choice test Drosophila melanogaster 100.0 %
Insecticidal activity against larvae of Drosophila melanogaster assessed as mortality at 50 ug/ml after 72 hr by not choice test Drosophila melanogaster 100.0 %
Insecticidal activity against larvae of Drosophila melanogaster assessed as mortality at 20 ug/ml after 72 hr by not choice test Drosophila melanogaster 92.0 %
Antifeedant activity against larvae of Drosophila melanogaster at 10 ug/ml after 12 to 24 hr Drosophila melanogaster 89.0 %
Antifeedant activity against larvae of Drosophila melanogaster at 25 ug/ml after 12 to 24 hr Drosophila melanogaster 100.0 %
Antifeedant activity against larvae of Drosophila melanogaster at 50 ug/ml after 12 to 24 hr Drosophila melanogaster 100.0 %
Antifeedant activity against larvae of Drosophila melanogaster at 100 ug/ml after 12 to 24 hr Drosophila melanogaster 100.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) at 5 ug/ml after 12 to 24 hr Spodoptera frugiperda 78.9 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) at 10 ug/ml after 12 to 24 hr Spodoptera frugiperda 88.2 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) at 25 ug/ml after 12 to 24 hr Spodoptera frugiperda 96.7 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) at 50 ug/ml after 12 to 24 hr Spodoptera frugiperda 100.0 %
Antifeedant activity against larvae of Spodoptera frugiperda (fall armyworm) at 100 ug/ml after 12 to 24 hr Spodoptera frugiperda 100.0 %
Growth inhibitory activity against po dosed fourth-instar larvae of Spodoptera frugiperda (fall armyworm) assessed as proportion of prothetely appearance of precocious pupal structure in larvae after 48 to 72 hr Spodoptera frugiperda 30.0 %
Growth inhibitory activity against po dosed Spodoptera frugiperda (fall armyworm) larvae assessed as promotion of apolysis to fifth instar with ecdysis inhibition at 5 to 20 ug/ml Spodoptera frugiperda None
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 25 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.45
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 25 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.41
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality after 72 hr by not choice test Drosophila melanogaster 8.08 ug.mL-1
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 50 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.1
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 35 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.15
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 10 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.67
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 50 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.07
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 35 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.09
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 10 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.66
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 100 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 100.0 %
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 50 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 100.0 %
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 20 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 92.0 %

Cross References

Resources Reference
ChEMBL CHEMBL231853
PubChem 44429837
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