EcoDrugPlus


Synonyms	Justicidin A Justicidin-A
Molecule Category	Free-form
UNII	Q58EXN1G4M
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

Justicidin A

Justicidin-A

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	ANFSXHKDCKWWDB-UHFFFAOYSA-N
Smiles	COc1cc2c(OC)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC
InChI	InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3

InChI Key

ANFSXHKDCKWWDB-UHFFFAOYSA-N

Smiles

COc1cc2c(OC)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC

InChI

InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3

Property Name	Value
Molecular Formula	C22H18O7
Molecular Weight	394.37
AlogP	3.58
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	72.45
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H18O7

Molecular Weight

394.37

AlogP

3.58

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

72.45

Heavy Atoms

29.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	163000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

163000

Resources	Reference
ChEMBL	CHEMBL508532
FDA SRS	Q58EXN1G4M
PubChem	159982
SureChEMBL	SCHEMBL168356

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

JUSTICIDIN A

Structure

Physicochemical Descriptors

Pharmacology

Cross References