EcoDrugPlus


Synonyms	5-Hydroxy-[1,4]Naphthoquinone Juglone
Molecule Category	Free-form
UNII	W6Q80SK9L6
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-Hydroxy-[1,4]Naphthoquinone

Juglone

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	KQPYUDDGWXQXHS-UHFFFAOYSA-N
Smiles	Oc1cccc2C(=O)C=CC(=O)c12
InChI	InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

InChI Key

KQPYUDDGWXQXHS-UHFFFAOYSA-N

Smiles

Oc1cccc2C(=O)C=CC(=O)c12

InChI

InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

Property Name	Value
Molecular Formula	C10H6O3
Molecular Weight	174.15
AlogP	1.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	54.37
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H6O3

Molecular Weight

174.15

AlogP

1.52

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

54.37

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

13.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mycobacterium tuberculosis H37Rv	-	1.2-833489244.53	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mycobacterium tuberculosis H37Rv

1.2-833489244.53

Resources	Reference
ChEMBL	CHEMBL43612
FDA SRS	W6Q80SK9L6
PDB	JUG
SureChEMBL	SCHEMBL34185

Resources

Reference

ChEMBL

FDA SRS

PDB

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

JUGLONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References