EcoDrugPlus


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 ...

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 ...


InChI Key	RKFUYVPHYBKMSJ-CMDGGOBGSA-N
Smiles	COc1cccc(\C=C\C(=O)c2oc(C)cc2)c1OC
InChI	InChI=1S/C16H16O4/c1-11-7-10-14(20-11)13(17)9-8-12-5-4-6-15(18-2)16(12)19-3/h4-10H,1-3H3/b9-8+

InChI Key

RKFUYVPHYBKMSJ-CMDGGOBGSA-N

Smiles

COc1cccc(\C=C\C(=O)c2oc(C)cc2)c1OC

InChI

InChI=1S/C16H16O4/c1-11-7-10-14(20-11)13(17)9-8-12-5-4-6-15(18-2)16(12)19-3/h4-10H,1-3H3/b9-8+

Property Name	Value
Molecular Formula	C16H16O4
Molecular Weight	272.3
AlogP	3.21
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	48.67
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H16O4

Molecular Weight

272.3

AlogP

3.21

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

48.67

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	2238.72-2260	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

2238.72-2260

Resources	Reference
ChEMBL	CHEMBL2262155
PubChem	17465313
ZINC	ZINC14187506

Resources

Reference

ChEMBL

CHEMBL2262155

PubChem

17465313

ZINC

ZINC14187506

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-(2,3-DIMETHOXYPHENYL)-1-(5-METHYLFURAN-2-YL)PROP-2-EN-1-ONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References