SENECIONINE N-OXIDE


Synonyms	Senecionine N-Oxide
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PLGBHVNNYDZWGZ-GPUZEBNTSA-N
Smiles	C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
InChI	InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H25NO6
Molecular Weight	351.39
AlogP	1.0
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	89.9
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
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	None
Nematicidal activity against juvenile stage of Meloidogyne incognita (root-knot nematode) assessed as inhibition of mobility after 168 hr	Meloidogyne incognita	2900.0 ug.mL-1
Nematicidal activity against juvenile stage of Heterodera schachtii assessed as inhibition of mobility after 168 hr	Heterodera schachtii	3400.0 ug.mL-1
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	7200.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL471683
PubChem	5380876

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).