ETHYL 4-[2-(TERT-BUTYLCARBONYLOXY)BUTOXY]BENZOATE

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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	IJJFGDLUNHSJCN-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(OCC(CC)OC(=O)C(C)(C)C)cc1
InChI	InChI=1S/C18H26O5/c1-6-14(23-17(20)18(3,4)5)12-22-15-10-8-13(9-11-15)16(19)21-7-2/h8-11,14H,6-7,12H2,1-5H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H26O5
Molecular Weight	322.4
AlogP	4.31
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	61.83
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity	Reference
Anti-juvenile activity against newly molted fourth-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious pupation	Bombyx mori	None
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis at 100 ug/larva relative to control	Bombyx mori	0.0 %
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis at 10 ug/larva relative to control	Bombyx mori	23.0 %
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis at 1 ug/larva relative to control	Bombyx mori	0.0 %
Induction of precocious metamorphosis in allatectomized fourth-instar larvae of Bombyx mori Shunei x Shougetsu assessed as juvenile hormone activity at 1 ug applied topically to dorsal abdomen of larvae	Bombyx mori	None
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	12.7 day
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	0.0 %
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	0.0 %
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	10.0 %
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	0.0 %
Induction of precocious metamorphosis in newly-molted fourth-instar larvae of Bombyx mori	Bombyx mori	None
Induction of precocious metamorphosis in fourth-instar larvae of Bombyx mori	Bombyx mori	None
Induction of precocious metamorphosis in 24-hr old 3rd-instar larvae of Bombyx mori	Bombyx mori	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2268775
PubChem	162792
SureChEMBL	SCHEMBL11699672

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).