VALIDOXYLAMINE A

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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 YCJYNBLLJHFIIW-MBABXGOBSA-N
Smiles OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H25NO8
Molecular Weight 335.35
AlogP -4.02
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 4.0
Polar Surface Area 173.86
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Inhibition of Bombyx mori trehalase activity in total ovaries at 10 ug/pupa Bombyx mori 78.0 %
Inhibition of Bombyx mori trehalase activity in arborescent region of colleterial glands at 1 ug/pupa Bombyx mori 78.0 %
Inhibition of Rhizoctonia solani chitinase Rhizoctonia solani 1000000.0 nM
Inhibition of Rhizoctonia solani beta-glucosidase Rhizoctonia solani 1000000.0 nM
Inhibition of Rhizoctonia solani alpha-glucosidase Rhizoctonia solani 1000000.0 nM
Inhibition of Rattus norvegicus (rat) trehalase Rattus norvegicus 4.9 nM
Inhibition of Saccharomyces cerevisiae trehalase Saccharomyces cerevisiae 3.0 nM
Inhibition of Mamestra brassicae trehalase Mamestra brassicae 48.0 nM
Insecticidal activity against last-instar Spodoptera litura larvae assessed as mortality Spodoptera litura 2.42 ug
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as mortality Mamestra brassicae 1.0 ug
Insecticidal activity against last-instar Spodoptera litura larvae assessed as larval pupal intermediate at 50 ug/larvae topical application (Rvb = 100%) Spodoptera litura 5.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as larval pupal intermediate injected at 50 ug/larvae (Rvb = 100%) Spodoptera litura 58.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as larval pupal intermediate injected at 10 ug/larvae (Rvb = 100%) Spodoptera litura 25.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as larval pupal intermediate injected at 2 ug/larvae (Rvb = 100%) Spodoptera litura 15.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as larval pupal intermediate injected at 0.4 ug/larvae (Rvb = 100%) Spodoptera litura 0.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as partial pupation at 50 ug/larvae topical application (Rvb = 100%) Spodoptera litura 5.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as partial pupation injected at 50 ug/larvae (Rvb = 100%) Spodoptera litura 30.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as partial pupation injected at 10 ug/larvae (Rvb = 100%) Spodoptera litura 40.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as partial pupation injected at 2 ug/larvae (Rvb = 100%) Spodoptera litura 20.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as partial pupation injected at 0.4 ug/larvae (Rvb = 100%) Spodoptera litura 10.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as wing pad separation at 50 ug/larvae topical application (Rvb = 100%) Spodoptera litura 5.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as wing pad separation injected at 50 ug/larvae (Rvb = 100%) Spodoptera litura 13.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as wing pad separation injected at 10 ug/larvae (Rvb = 100%) Spodoptera litura 15.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as wing pad separation injected at 2 ug/larvae (Rvb = 100%) Spodoptera litura 5.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as wing pad separation injected at 0.4 ug/larvae (Rvb = 100%) Spodoptera litura 5.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as normal pupae at 50 ug/larvae topical application (Rvb = 100%) Spodoptera litura 85.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as normal pupae injected at 50 ug/larvae (Rvb = 100%) Spodoptera litura 0.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as normal pupae injected at 10 ug/larvae (Rvb = 100%) Spodoptera litura 20.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as normal pupae injected at 2 ug/larvae (Rvb = 100%) Spodoptera litura 60.0 %
Insecticidal activity against last-instar Spodoptera litura larvae assessed as normal pupae injected at 0.4 ug/larvae (Rvb = 100%) Spodoptera litura 85.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as larval-pupal intermediate at 50 ug/larvae oral administration (Rvb = 0%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as larval-pupal intermediate at 50 ug/larvae topical application (Rvb = 0%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as larval-pupal intermediate injected at 50 ug/larvae (Rvb = 0%) Mamestra brassicae 100.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as larval-pupal intermediate injected at 10 ug/larvae (Rvb = 0%) Mamestra brassicae 80.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as larval-pupal intermediate injected at 5 ug/larvae (Rvb = 0%) Mamestra brassicae 60.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as larval-pupal intermediate injected at 1 ug/larvae (Rvb = 0%) Mamestra brassicae 27.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as partial pupation at 50 ug/larvae oral administration (Rvb = 10%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as partial pupation at 50 ug/larvae topical application (Rvb = 10%) Mamestra brassicae 40.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as partial pupation injected at 50 ug/larvae (Rvb = 10%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as partial pupation injected at 10 ug/larvae (Rvb = 10%) Mamestra brassicae 13.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as partial pupation injected at 5 ug/larvae (Rvb = 10%) Mamestra brassicae 27.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as partial pupation injected at 1 ug/larvae (Rvb = 10%) Mamestra brassicae 27.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as wing pad separation at 50 ug/larvae oral administration (Rvb = 0%) Mamestra brassicae 10.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as wing pad separation at 50 ug/larvae topical application (Rvb = 0%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as wing pad separation injected at 50 ug/larvae (Rvb = 0%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as wing pad separation injected at 10 ug/larvae (Rvb = 0%) Mamestra brassicae 7.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as wing pad separation injected at 5 ug/larvae (Rvb = 0%) Mamestra brassicae 7.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as wing pad separation injected at 1 ug/larvae (Rvb = 0%) Mamestra brassicae 20.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as normal pupae at 50 ug/larvae oral administration (Rvb = 90%) Mamestra brassicae 90.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as normal pupae at 50 ug/larvae topical application (Rvb = 90%) Mamestra brassicae 60.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as normal pupae injected at 50 ug/larvae (Rvb = 90%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as normal pupae injected at 10 ug/larvae (Rvb = 90%) Mamestra brassicae 0.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as normal pupae injected at 5 ug/larvae (Rvb = 90%) Mamestra brassicae 7.0 %
Insecticidal activity against last-instar Mamestra brassicae larvae assessed as normal pupae injected at 1 ug/larvae (Rvb = 90%) Mamestra brassicae 27.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1236649
PDB VDM
PubChem 11450478
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