5-METHYLENE-2,3,4,4-TETRAMETHYLCYCLOPENT-2-ENONE


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	HPRXOWFUCCMLJF-UHFFFAOYSA-N
Smiles	CC1=C(C)C(C)(C)C(=C)C1=O
InChI	InChI=1S/C10H14O/c1-6-7(2)10(4,5)8(3)9(6)11/h3H2,1-2,4-5H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H14O
Molecular Weight	150.22
AlogP	2.66
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity
Antifeedant activity against Spodoptera littoralis fed on compound treated artificial diet assessed as food ingested by choice feeding assay relative to control	Spodoptera littoralis	88.0 %
Antifeedant activity against Spodoptera littoralis fed on compound treated artificial diet assessed as larval weight gain by choice feeding assay relative to control	Spodoptera littoralis	87.0 %
Antifeedant activity against adult Spodoptera littoralis fed on compound treated artificial diet by choice feeding assay	Spodoptera littoralis	50.0 microg/cm2
Antifeedant activity against apterous adult Myzus persicae (green peach aphid) fed on on compound treated bell pepper assessed as settling on leaf by choice feeding assay (Rvb = 52 to 70%)	Myzus persicae	48.0 %
Antifeedant activity against adult Leptinotarsa decemlineata fed on compound treated potato foliage by choice feeding assay	Leptinotarsa decemlineata	50.0 microg/cm2

Cross References

Resources	Reference
ChEMBL	CHEMBL2272783
PubChem	11499243

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).