EcoDrugPlus


Synonyms	5,6-Dehydrokawain 5,6-Dehydrokawin Desmethoxyyangonin
Molecule Category	Free-form
UNII	F2MBQ8QRUN
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-Dehydrokawain

5,6-Dehydrokawin

Desmethoxyyangonin

Molecule Category

Free-form

UNII

F2MBQ8QRUN

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	DKKJNZYHGRUXBS-BQYQJAHWSA-N
Smiles	COC1=CC(=O)OC(=C1)\C=C\c2ccccc2
InChI	InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+

InChI Key

DKKJNZYHGRUXBS-BQYQJAHWSA-N

Smiles

COC1=CC(=O)OC(=C1)\C=C\c2ccccc2

InChI

InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+

Property Name	Value
Molecular Formula	C14H12O3
Molecular Weight	228.24
AlogP	2.23
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12O3

Molecular Weight

228.24

AlogP

2.23

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

17.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Echinochloa crus-galli	-	-	-	-	31.7-60
Lactuca sativa	-	-	-	-	48.1-82.4

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Echinochloa crus-galli

31.7-60

Lactuca sativa

48.1-82.4

Resources	Reference
ChEMBL	CHEMBL254218
FDA SRS	F2MBQ8QRUN
PubChem	5273621
SureChEMBL	SCHEMBL236641
ZINC	ZINC00899562

Resources

Reference

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

DESMETHOXYYANGONIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References