ACACETIN


Synonyms	NSC-76061
UNII	KWI7J0A2CC
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	DANYIYRPLHHOCZ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2
InChI	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H12O5
Molecular Weight	284.26
AlogP	2.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	75.99
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Inhibition of Avian myeloblastosis virus reverse transcriptase	Avian myeloblastosis virus	48.0 %
Anti-settling activity against Myzus persicae (green peach aphid) in compound treated bell pepper leaf assessed as preference index at 50 ug/cm'2 measured 24 hr	Myzus persicae	0.1
Anti-settling activity against Rhopalosiphum padi in compound treated barley [Hordeum vulgare L. (Poaceae)] foliage leaf assessed as preference index at 50 ug/cm'2 measured 24 hr	Rhopalosiphum padi	0.3
Anti-settling activity against Rhopalosiphum padi in compound treated barley [Hordeum vulgare L. (Poaceae)] foliage leaf assessed as aphids settled on leaf at 50 ug/cm'2 measured 24 hr (Rvb = 55 +/- 4 to 90 +/- 3%)	Rhopalosiphum padi	34.0 %
Anti-settling activity against Myzus persicae (green peach aphid) in compound treated bell pepper leaf assessed as aphids settled on leaf at 50 ug/cm'2 measured 24 hr (Rvb = 52 +/- 7 to 75 +/- 4%)	Myzus persicae	44.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL243664
FDA SRS	KWI7J0A2CC
PubChem	5280442
SureChEMBL	SCHEMBL107712
ZINC	ZINC03871358

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).