ETHYL 4-((6-METHOXY-2,2-DIMETHYLCHROMAN-7-YL)METHOXY)BENZOATE


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	NDDDQZIDDZZLEK-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(OCc2cc3OC(C)(C)CCc3cc2OC)cc1
InChI	InChI=1S/C22H26O5/c1-5-25-21(23)15-6-8-18(9-7-15)26-14-17-13-20-16(12-19(17)24-4)10-11-22(2,3)27-20/h6-9,12-13H,5,10-11,14H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H26O5
Molecular Weight	370.44
AlogP	4.68
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	53.99
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Antijuvenile hormone activity against third-instar larvae of Bombyx mori assessed as precocious metamorphosis-inducing activity at 1 ug/larva	Bombyx mori	46.0 %
Antijuvenile hormone activity against third-instar larvae of Bombyx mori assessed as precocious metamorphosis-inducing activity at 10 ug/larva	Bombyx mori	94.0 %
Antijuvenile hormone activity against third-instar larvae of Bombyx mori assessed as precocious metamorphosis-inducing activity at 40 ug/larva	Bombyx mori	87.0 %
Antijuvenile hormone activity against allatectomized third-instar larvae of Bombyx mori assessed as number of larvae transformed into precocious pupa at 40 ug/larva (Rvb = 10)	Bombyx mori	0.0
Antijuvenile hormone activity against allatectomized third-instar larvae of Bombyx mori assessed as number of larvae transformed into larval pupa intermediate at 40 ug/larva (Rvb = 0)	Bombyx mori	0.0
Antijuvenile hormone activity against allatectomized third-instar larvae of Bombyx mori assessed as number of larvae transformed into fifth-instar larvae at 40 ug/larva (Rvb = 0)	Bombyx mori	10.0

Cross References

Resources	Reference
ChEMBL	CHEMBL2271986
PubChem	76319780

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).