1'-ACETOXYCHAVICOL ACETATE


Synonyms	(S)-1'-Acetoxychavicol Acetate 1'-Acetoxychavicol Acetate 1'S-1'-Acetoxychavicol Acetate
UNII	SQV3080A20
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	JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Smiles	CC(=O)O[C@@H](C=C)c1ccc(OC(=O)C)cc1
InChI	InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H14O4
Molecular Weight	234.25
AlogP	2.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	17.0

Assay Description	Organism	Bioactivity
Antifeedant effect in Plutella xylostella (diamondback moth) in compound treated fresh cabbage leaves assessed as feeding reduction at 66.4 ug/cm'2 by no-choice leaf disk method	Plutella xylostella	88.5 %
Lethal effect on Callosobruchus chinensis assessed as mortality measured per insect after 24 hr treatment by topical application method	Callosobruchus chinensis	3.0 ug
Lethal effect on Plutella xylostella (diamondback moth) in fresh cabbage leaves assessed as mortality measured per insect after 48 hr treatment by topical application method	Plutella xylostella	4.5 ug
Lethal effect on Callosobruchus chinensis assessed as mortality at 8 ug/insect measured 24 hr after treatment by topical application method	Callosobruchus chinensis	95.0 %
Lethal effect on Plutella xylostella (diamondback moth) in fresh cabbage leaves assessed as mortality at 8 to 10 ug/insect measured 48 hr after treatment by topical application method	Plutella xylostella	100.0 %
Antifeedant effect in Plutella xylostella (diamondback moth) in compound treated fresh cabbage leaves assessed as feeding reduction at 106.2 ug/cm'2 by no-choice leaf disk method	Plutella xylostella	98.8 %
Lethal effect on Plutella xylostella (diamondback moth) in fresh cabbage leaves assessed as mortality at 10 ug/insect measured 24 hr after treatment by topical application method	Plutella xylostella	83.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL323727
FDA SRS	SQV3080A20
PubChem	119104

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).