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	DQKYFUQALKVCHH-SREVYHEPSA-N
Smiles	CCCCOc1ccc(\C=C/c2cc(OC)cc(OC)c2)cc1
InChI	InChI=1S/C20H24O3/c1-4-5-12-23-18-10-8-16(9-11-18)6-7-17-13-19(21-2)15-20(14-17)22-3/h6-11,13-15H,4-5,12H2,1-3H3/b7-6-

InChI Key

DQKYFUQALKVCHH-SREVYHEPSA-N

Smiles

CCCCOc1ccc(\C=C/c2cc(OC)cc(OC)c2)cc1

InChI

InChI=1S/C20H24O3/c1-4-5-12-23-18-10-8-16(9-11-18)6-7-17-13-19(21-2)15-20(14-17)22-3/h6-11,13-15H,4-5,12H2,1-3H3/b7-6-

Property Name	Value
Molecular Formula	C20H24O3
Molecular Weight	312.4
AlogP	5.1
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	27.69
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H24O3

Molecular Weight

312.4

AlogP

5.1

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

27.69

Heavy Atoms

23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor	-	-	-	12-42953642676.49	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Transcription factor

12-42953642676.49

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	12-42953642676.49	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

12-42953642676.49

Resources	Reference
ChEMBL	CHEMBL426049
PubChem	11243890
SureChEMBL	SCHEMBL6463215

Resources

Reference

ChEMBL

CHEMBL426049

PubChem

11243890

SureChEMBL

SCHEMBL6463215

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

(Z)-1-(4-BUTOXYSTYRYL)-3,5-DIMETHOXYBENZENE

Structure

Physicochemical Descriptors

Pharmacology

Cross References