(3S)-BUTYLPHTHALIDE


Molecule Category	Free-form
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	HJXMNVQARNZTEE-NSHDSACASA-N
Smiles	CCCC[C@@H]1OC(=O)c2ccccc12
InChI	InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H14O2
Molecular Weight	190.24
AlogP	3.25
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	14.0

Assay Description	Organism	Bioactivity
Adulticidal activity against female Bemisia tabaci biotype B (sweet potato whitefly) in cucumber leaves assessed as residual contact toxicity treated for 30 secs before adult insect infestation measured after 24 hr by leaf dip bioassay	Bemisia tabaci	338.9 ppm
Biotype susceptibility ratio, ratio of LC50 for female adult Bemisia tabaci biotype Q (sweet potato whitefly) to LC50 for female adult Bemisia tabaci biotype B	Bemisia tabaci	1.0
Adulticidal activity against female Bemisia tabaci biotype Q (sweet potato whitefly) in cucumber leaves assessed as residual contact toxicity treated for 30 secs before adult insect infestation measured after 24 hr by leaf dip bioassay	Bemisia tabaci	338.2 ppm
Inhibition of adult Drosophila melanogaster AChE by colorimetric method	Drosophila melanogaster	None
Relative toxicity, LD50 for rotenone Drosophila melanogaster adulticidal activity to LD50 for compound Drosophila melanogaster adulticidal activity	Drosophila melanogaster	0.62
Insecticidal activity against 5 to 7 days old adult Drosophila melanogaster assessed as mortality measured as inability to move compound treated in diet at 25 degC and >90% RH treated for 8 days	Drosophila melanogaster	5.93 ug
Relative toxicity, LC50 for rotenone Drosophila melanogaster larvicidal activity to LC50 for compound Drosophila melanogaster larvicidal activity	Drosophila melanogaster	0.004
Insecticidal activity against Drosophila melanogaster larvae assessed as mortality compound treated in diet at 25 degC and >90% RH treated for 8 days	Drosophila melanogaster	4990000.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL250205
PubChem	11116832
SureChEMBL	SCHEMBL3756573
ZINC	ZINC01850826

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).