HELIOTRINE N-OXIDE

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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 QSTHEUSPIBEICI-MCAMCBDESA-N
Smiles CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12
InChI
InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H27NO6
Molecular Weight 329.39
AlogP -0.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 93.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against juvenile stage of Rhabditis sp. assessed as reduction of fecundity at 0.1 mg/mL after 72 hr by stereomicroscopic analysis relative to untreated control Rhabditis sp. None
Nematicidal activity against juvenile stage of Rhabditis sp. assessed as reduction of nematode development at 0.01 mg/mL after 72 hr by stereomicroscopic analysis (Rvb = 62%) Rhabditis sp. 68.0 %
Nematicidal activity against juvenile stage of Rhabditis sp. assessed as reduction of nematode development at 0.1 mg/mL after 72 hr by stereomicroscopic analysis (Rvb = 62%) Rhabditis sp. 55.0 %
Nematicidal activity against juvenile stage of Rhabditis sp. assessed as reduction of nematode development at 1 mg/mL after 72 hr by stereomicroscopic analysis (Rvb = 62%) Rhabditis sp. 0.0 %
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 None
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 1700.0 ug.mL-1
Nematicidal activity against juvenile stage of Rhabditis sp. assessed as inhibition of mobility after 168 hr Rhabditis sp. None
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 900.0 ug.mL-1
Nematicidal activity against juvenile stage of Heterodera schachtii assessed as inhibition of mobility after 168 hr Heterodera schachtii 77400.0 ug.mL-1
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 4800.0 ug.mL-1
Nematicidal activity against juvenile stage of Heterodera schachtii assessed as inhibition of mobility after 20 hr Heterodera schachtii None

Cross References

Resources Reference
ChEMBL CHEMBL2289736
PubChem 5355258
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