2-TRIDECANONE


Synonyms	2-Tridecanone
UNII	5Q35VHX26K
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	CYIFVRUOHKNECG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)C
InChI	InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H26O
Molecular Weight	198.34
AlogP	4.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity
Nematicidal activity against second-stage juvenile Meloidogyne javanica (root-knot nematode) assessed as paralysis measured after 1 day	Meloidogyne javanica	200.1 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	204.0 ug.mL-1
Nematicidal activity against second-stage juvenile Meloidogyne incognita (root-knot nematode) assessed as paralysis measured after 1 hr	Meloidogyne incognita	500.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL480097
FDA SRS	5Q35VHX26K
PubChem	11622
SureChEMBL	SCHEMBL119126

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).