MONOCROTALINE N-OXIDE

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Synonyms
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 LHVAZUAALQTANZ-ANYXPJNNSA-N
Smiles C[C@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
InChI
InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23NO7
Molecular Weight 341.36
AlogP -0.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 110.13
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Stability of the compound assessed as apperance of pyrroles at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under cold temperature None None
Stability of the compound assessed as apperance of pyrroles at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under hot temperature None None
Stability of the compound assessed as apperance of pyrroles at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under UV light and cold temperature None None
Stability of the compound assessed as apperance of pyrroles at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under UV light and hot temperature None None
Stability of the compound assessed as apperance of new pyrrolizidine alkaloids at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under cold temperature None None
Stability of the compound assessed as apperance of new pyrrolizidine alkaloids at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under hot temperature None None
Stability of the compound assessed as apperance of new pyrrolizidine alkaloids at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under UV light and cold temperature None None
Stability of the compound assessed as apperance of new pyrrolizidine alkaloids at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under UV light and hot temperature None None
Stability of the compound assessed as conversion of N-oxide to free base at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under cold temperature None None
Stability of the compound assessed as conversion of N-oxide to free base at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under hot temperature None None
Stability of the compound assessed as conversion of N-oxide to free base at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under UV light and hot temperature None None
Stability of the compound assessed as conversion of N-oxide to free base at 5 mg/mL after 24 to 168 hr by thin layer chromatographic analysis under UV light and cold temperature None None
Ovicidal activity against Meloidogyne incognita (root-knot nematode) assessed as egg hatching at 1 mg/mL after 336 hr (Rvb = 54%) Meloidogyne incognita 16.0 %
Ovicidal activity against Meloidogyne incognita (root-knot nematode) assessed as egg hatching at 1 mg/mL after 24 hr (Rvb = 3%) Meloidogyne incognita 7.0 %
Repellent activity against juvenile stage of Meloidogyne incognita (root-knot nematode) at 0.1 mg/mL after 40 hr by stereomicroscopic analysis (Rvb = 51%) Meloidogyne incognita 51.0 %
Repellent activity against juvenile stage of Meloidogyne incognita (root-knot nematode) at 1 mg/mL after 40 hr by stereomicroscopic analysis (Rvb = 51%) Meloidogyne incognita 56.0 %
Repellent activity against juvenile stage of Meloidogyne incognita (root-knot nematode) at 0.1 mg/mL after 20 hr by stereomicroscopic analysis (Rvb = 50%) Meloidogyne incognita 52.0 %
Repellent activity against juvenile stage of Meloidogyne incognita (root-knot nematode) at 1 mg/mL after 20 hr by stereomicroscopic analysis (Rvb = 50%) Meloidogyne incognita 54.0 %
Repellent activity against juvenile stage of Rhabditis sp. at 0.1 mg/mL after 40 hr by stereomicroscopic analysis (Rvb = 50%) Rhabditis sp. 90.0 %
Repellent activity against juvenile stage of Rhabditis sp. at 1 mg/mL after 40 hr by stereomicroscopic analysis (Rvb = 50%) Rhabditis sp. 100.0 %
Repellent activity against juvenile stage of Rhabditis sp. at 0.1 mg/mL after 20 hr by stereomicroscopic analysis (Rvb = 48%) Rhabditis sp. 89.0 %
Repellent activity against juvenile stage of Rhabditis sp. at 1 mg/mL after 20 hr by stereomicroscopic analysis (Rvb = 48%) Rhabditis sp. 95.0 %
Nematicidal activity against juvenile stage of Phasmarhabditis hermaphrodita of assessed as inhibition of mobility incubated for 168 hr followed by compound wash out measured after 24 hr Phasmarhabditis hermaphrodita 17500.0 ug.mL-1
Nematicidal activity against juvenile stage of Pratylenchus penetrans assessed as inhibition of mobility incubated for 168 hr followed by compound wash out measured after 24 hr Pratylenchus penetrans None
Nematicidal activity against juvenile stage of Heterodera schachtii assessed as inhibition of mobility incubated for 168 hr followed by compound wash out measured after 24 hr Heterodera schachtii 37100.0 ug.mL-1
Nematicidal activity against juvenile stage of Meloidogyne incognita (root-knot nematode) assessed as inhibition of mobility incubated for 168 hr followed by compound wash out measured after 24 hr Meloidogyne incognita None
Nematicidal activity against juvenile stage of Rhabditis sp. assessed as inhibition of mobility after 168 hr Rhabditis sp. 21200.0 ug.mL-1
Nematicidal activity against juvenile stage of Phasmarhabditis hermaphrodita of assessed as inhibition of mobility after 168 hr Phasmarhabditis hermaphrodita 13700.0 ug.mL-1
Nematicidal activity against juvenile stage of Pratylenchus penetrans assessed as inhibition of mobility after 168 hr Pratylenchus penetrans None
Nematicidal activity against juvenile stage of Meloidogyne incognita (root-knot nematode) assessed as inhibition of mobility after 168 hr Meloidogyne incognita None
Nematicidal activity against juvenile stage of Heterodera schachtii assessed as inhibition of mobility after 168 hr Heterodera schachtii 700.0 ug.mL-1
Nematicidal activity against juvenile stage of Phasmarhabditis hermaphrodita of assessed as inhibition of mobility after 20 hr Phasmarhabditis hermaphrodita None
Nematicidal activity against juvenile stage of Rhabditis sp. assessed as inhibition of mobility after 20 hr Rhabditis sp. None
Nematicidal activity against juvenile stage of Pratylenchus penetrans assessed as inhibition of mobility after 20 hr Pratylenchus penetrans None
Nematicidal activity against juvenile stage of Meloidogyne incognita (root-knot nematode) assessed as inhibition of mobility after 20 hr Meloidogyne incognita None
Nematicidal activity against juvenile stage of Heterodera schachtii assessed as inhibition of mobility after 20 hr Heterodera schachtii None

Cross References

Resources Reference
ChEMBL CHEMBL469442
PubChem 21586627
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