POMIFERIN A

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Synonyms
Molecule Category Free-form
UNII VAD5Q9VDSM
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 WSKGRAGZAQRSED-SLFFLAALSA-N
Smiles CC(C)c1ccc2c(CC[C@H]3[C@](C)(CO)CCC[C@]23C)c1
InChI
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O
Molecular Weight 286.45
AlogP 5.16
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
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
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality after 72 hr by not choice test Drosophila melanogaster 16.1 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 0.71
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 0.75
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 20 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.96
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 0.98
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as relative growth index at 5 ug/ml (Rvb = 1.0 no_unit) Spodoptera frugiperda 0.99
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 0.54
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 0.71
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 20 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.91
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 0.93
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as growth index at 5 ug/ml (Rvb = 0.95 +/-0.02 no_unit) Spodoptera frugiperda 0.97
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in adult emergence at 35 ug/ml Spodoptera frugiperda 0.0 %
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in adult emergence at 20 ug/ml Spodoptera frugiperda 0.0 %
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in pupae weight at 25 ug/ml Spodoptera frugiperda None
Growth inhibitory activity against Spodoptera frugiperda (fall armyworm) larvae fed with compound containing diet assessed as reduction in survival pupation at >35 ug/ml Spodoptera frugiperda 0.0 %
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 82.9 %
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 77.0 %
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 67.0 %
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 10 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster 13.3 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as mortality applied topically onto abdomen measured after 7 days Spodoptera frugiperda 17.5 ug ml-1
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 70 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 0.0 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 50 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 3.9 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 35 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 6.9 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 20 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 51.0 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 10 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 69.1 %
Acute toxicity against last larval stage of Spodoptera frugiperda (fall armyworm) assessed as survival at 5 ug/ml applied topically onto abdomen measured after 24 hr (Rvb = 98.8 +/-3.5%) Spodoptera frugiperda 75.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 50 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 44.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 35 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 25.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 20 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 15.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 10 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 5.6 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 5 ug/ml after 21 days (Rvb = 5.6%) Spodoptera frugiperda 4.16 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 50 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 37.4 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 35 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 37.4 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 20 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 41.8 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 10 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 59.4 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 5 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 85.6 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 50 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 33.6 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 35 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 38.2 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 20 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 50.6 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 10 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 65.8 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 5 ug/ml after 21 days (Rvb = 100%) Spodoptera frugiperda 93.5 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 50 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 83.3 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 20 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 46.8 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 35 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 63.0 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 10 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 41.7 %
Insecticidal activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as mortality at 5 ug/ml after 7 days (Rvb = 5.6%) Spodoptera frugiperda 33.3 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 35 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 42.5 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 50 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 33.3 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 20 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 64.2 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 10 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 79.0 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as length gained at 5 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 88.3 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 50 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 41.3 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 35 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 42.3 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 20 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 56.2 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 10 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 81.3 %
Growth inhibitory activity against first-instar larval stage of Spodoptera frugiperda (fall armyworm) fed with compound incorporated diet assessed as weight gained at 5 ug/ml after 7 days (Rvb = 100%) Spodoptera frugiperda 89.5 %

Cross References

Resources Reference
ChEMBL CHEMBL12799
FDA SRS VAD5Q9VDSM
CONTENTS