2-DECANONE


Synonyms	Decan-2-one
UNII	GX543OLT0R
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	ZAJNGDIORYACQU-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)C
InChI	InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H20O
Molecular Weight	156.27
AlogP	3.3
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Nematicidal activity against second-stage juvenile Meloidogyne javanica (root-knot nematode) assessed as paralysis measured after 1 day	Meloidogyne javanica	55.9 ug.mL-1
Nematicidal activity against second-stage juvenile Meloidogyne javanica (root-knot nematode) assessed as paralysis measured after 1 hr	Meloidogyne javanica	500.0 ug.mL-1
Nematicidal activity against second-stage juvenile Meloidogyne incognita (root-knot nematode) assessed as paralysis measured after 1 day	Meloidogyne incognita	55.6 ug.mL-1
Nematicidal activity against second-stage juvenile Meloidogyne incognita (root-knot nematode) assessed as paralysis measured after 1 hr	Meloidogyne incognita	234.8 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL47127
FDA SRS	GX543OLT0R
PubChem	12741
SureChEMBL	SCHEMBL103053

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).