EcoDrugPlus


Synonyms	Tremetone
Molecule Category	Free-form
UNII	451MA27V7H
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

Tremetone

Molecule Category

Free-form

UNII

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	UVYUUQGGBNKRFU-CYBMUJFWSA-N
Smiles	CC(=C)[C@H]1Cc2cc(ccc2O1)C(=O)C
InChI	InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1

InChI Key

UVYUUQGGBNKRFU-CYBMUJFWSA-N

Smiles

CC(=C)[C@H]1Cc2cc(ccc2O1)C(=O)C

InChI

InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1

Property Name	Value
Molecular Formula	C13H14O2
Molecular Weight	202.25
AlogP	2.72
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H14O2

Molecular Weight

202.25

AlogP

2.72

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

15.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Lactuca sativa	-	44200-45000	-	-	-
Lolium multiflorum	-	35000-36100	-	-	100
Physalis ixocarpa	-	7700-18600	-	-	100
Spinacia oleracea	-	70700	-	-	-
Trifolium pratense	-	34900-35500	-	-	100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Lactuca sativa

44200-45000

Lolium multiflorum

35000-36100

100

Physalis ixocarpa

7700-18600

100

Spinacia oleracea

70700

Trifolium pratense

34900-35500

100

Resources	Reference
ChEMBL	CHEMBL463974
FDA SRS	451MA27V7H
PubChem	78673

Resources

Reference

ChEMBL

CHEMBL463974

FDA SRS

451MA27V7H

PubChem

78673

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...

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

Last update: Monday, 3 November 2025

TREMETONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References