METHYL(1S,3S)-3-FORMYL-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE

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Search structure


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	KVSRWNPBUMDYOQ-NTSWFWBYSA-N
Smiles	COC(=O)[C@H]1[C@H](C=O)C1(C)C
InChI	InChI=1S/C8H12O3/c1-8(2)5(4-9)6(8)7(10)11-3/h4-6H,1-3H3/t5-,6+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H12O3
Molecular Weight	156.18
AlogP	0.44
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against second-instar nymph Periplaneta americana (American cockroach) assessed as mortality at 5 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH with food for 24 hr	Periplaneta americana	96.0 %
Insecticidal activity against Ascia monuste orseis assessed as mortality at 10 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH with food for 24 hr	Ascia monuste	47.5 %
Insecticidal activity against Sitophilus zeamais assessed as mortality at 50 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH without food for 24 hr	Sitophilus zeamais	47.5 %
Insecticidal activity against Acanthoscelides obtectus assessed as mortality at 50 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH without food for 24 hr	Acanthoscelides obtectus	100.0 %
Insecticidal activity against second-instar nymph Periplaneta americana (American cockroach) assessed as mortality at 5 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH with food for 12 hr	Periplaneta americana	79.33 %
Insecticidal activity against Sitophilus zeamais assessed as mortality at 50 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH without food for 12 hr	Sitophilus zeamais	45.0 %
Insecticidal activity against Ascia monuste orseis assessed as mortality at 10 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH with food for 12 hr	Ascia monuste	27.5 %
Insecticidal activity against Acanthoscelides obtectus assessed as mortality at 50 ug applied on thoracic tergite at 25 +/- 0.5 degC and 75 +/- 5 % RH without food for 12 hr	Acanthoscelides obtectus	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253384
PubChem	13023735
SureChEMBL	SCHEMBL1150726

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).