EcoDrugPlus


Synonyms	5,6,7-Trimethoxycoumarin
Molecule Category	Free-form
UNII	DYC5EDM6W7
EPA CompTox	DTXSID30203608
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 ...

Synonyms

5,6,7-Trimethoxycoumarin

Molecule Category

Free-form

UNII

DYC5EDM6W7

EPA CompTox

DTXSID30203608

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	FOBNRKTURPWTQX-UHFFFAOYSA-N
Smiles	COc1cc2OC(=O)C=Cc2c(OC)c1OC
InChI	InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3

InChI Key

FOBNRKTURPWTQX-UHFFFAOYSA-N

Smiles

COc1cc2OC(=O)C=Cc2c(OC)c1OC

InChI

InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C12H12O5
Molecular Weight	236.22
AlogP	1.85
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	53.99
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H12O5

Molecular Weight

236.22

AlogP

1.85

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

53.99

Heavy Atoms

17.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	49.7

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

49.7

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	49.7

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

49.7

Resources	Reference
CAS NUMBER	55085-47-7
ChEMBL	CHEMBL607537
FDA SRS	DYC5EDM6W7
PubChem	148724
SureChEMBL	SCHEMBL4743900
ZINC	ZINC00898345

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

5,6,7-TRIMETHOXYCOUMARIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References