4-(4-METHOXYPHENYL)BUT-3-EN-2-ONE


Molecule Category	Free-form
UNII	79U9LYF10I
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	WRRZKDVBPZBNJN-ONEGZZNKSA-N
Smiles	COc1ccc(\C=C\C(=O)C)cc1
InChI	InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H12O2
Molecular Weight	176.21
AlogP	2.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	13.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against second-instar larvae Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality at 5000 ug/mL after 48 hr by leaf dip method	Plutella xylostella	26.6 %
Insecticidal activity against second-instar larvae Plutella xylostella (diamondback moth) in compound treated cabbage leaves assessed as mortality at 10000 ug/mL after 48 hr by leaf dip method	Plutella xylostella	30.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL72155
FDA SRS	79U9LYF10I
PubChem	736889
SureChEMBL	SCHEMBL872009
ZINC	ZINC00162361

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).