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	GZARMOBQFMOKEQ-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc2OC(Cc2c1)C3(C)CO3
InChI	InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3

InChI Key

GZARMOBQFMOKEQ-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc2OC(Cc2c1)C3(C)CO3

InChI

InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C13H14O3
Molecular Weight	218.25
AlogP	1.58
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.83
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H14O3

Molecular Weight

218.25

AlogP

1.58

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.83

Heavy Atoms

16.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Lactuca sativa	-	33000-58000	-	-	-
Lolium multiflorum	-	65900-72600	-	-	100
Phaseolus vulgaris	-	109100	-	-	-
Physalis ixocarpa	-	5800-57500	-	-	100
Spinacia oleracea	-	40700	-	-	-
Trifolium pratense	-	14300-49100	-	-	100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Lactuca sativa

33000-58000

Lolium multiflorum

65900-72600

100

Phaseolus vulgaris

109100

Physalis ixocarpa

5800-57500

100

Spinacia oleracea

40700

Trifolium pratense

14300-49100

100

Resources	Reference
ChEMBL	CHEMBL2271144
PubChem	11042199

Resources

Reference

ChEMBL

CHEMBL2271144

PubChem

11042199

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

10,11-EPOXY TREMETONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References