(-)-(S)-ETHYL 4-(2-BENZYLHEXYLOXY)BENZOATE

/static/temp/default.svg

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	MOWUBBASQFHKFV-IBGZPJMESA-N
Smiles	CCCC[C@H](COc1ccc(cc1)C(=O)OCC)Cc2ccccc2
InChI	InChI=1S/C22H28O3/c1-3-5-9-19(16-18-10-7-6-8-11-18)17-25-21-14-12-20(13-15-21)22(23)24-4-2/h6-8,10-15,19H,3-5,9,16-17H2,1-2H3/t19-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H28O3
Molecular Weight	340.46
AlogP	6.07
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old fifth-instar larvae assessed as time required for onset of cocoon spinning starting from ecdysis day at 1 ug/1 ul applied topically (Rvb = 8 +/- 1.2 days)	Bombyx mori	14.3 day
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu newly molted fourth-instar larvae assessed as precocious metamorphosis at 10 ug/larva relative to untreated control	Bombyx mori	0.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu newly molted fourth-instar larvae assessed as precocious metamorphosis at 1 ug/larva relative to untreated control	Bombyx mori	10.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu newly molted fourth-instar larvae assessed as precocious metamorphosis at 0.1 ug/larva relative to untreated control	Bombyx mori	None
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 72 hr old second-instar larvae assessed as precocious metamorphosis at 10 ug/larva relative to untreated control	Bombyx mori	95.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 72 hr old second-instar larvae assessed as precocious metamorphosis at 1 ug/larva relative to untreated control	Bombyx mori	89.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 72 hr old second-instar larvae assessed as precocious metamorphosis at 0.1 ug/larva relative to untreated control	Bombyx mori	20.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 40 ug/larva relative to untreated control	Bombyx mori	15.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 10 ug/larva relative to untreated control	Bombyx mori	17.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 1 ug/larva relative to untreated control	Bombyx mori	96.0 %
Anti-juvenile hormone activity in Bombyx mori Shunrei x Shougetsu 24 hr old third-instar larvae exposed to compound through topical application to dorsal abdomen assessed as precocious metamorphosis at 0.1 ug/larva relative to untreated control	Bombyx mori	52.0 %
Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori at 40 ug	Bombyx mori	None
Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori at 10 ug	Bombyx mori	None
Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori at 0.1 ug	Bombyx mori	None
Induction of precocious metamorphosis in newly-molted fourth-instar larvae of Bombyx mori at 1 ug	Bombyx mori	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2288378
PubChem	76312999

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).