EcoDrugPlus


Synonyms	1,3-Dihydroxy-Anthraquinone Xanthopurpurin
Molecule Category	Free-form
UNII	9RBB2G1GQB
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

1,3-Dihydroxy-Anthraquinone

Xanthopurpurin

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	WPWWKBNOXTZDQJ-UHFFFAOYSA-N
Smiles	Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1
InChI	InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H

InChI Key

WPWWKBNOXTZDQJ-UHFFFAOYSA-N

Smiles

Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1

InChI

InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H

Property Name	Value
Molecular Formula	C14H8O4
Molecular Weight	240.21
AlogP	2.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	74.59
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H8O4

Molecular Weight

240.21

AlogP

2.32

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

74.59

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

18.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	21000-55000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

21000-55000

Resources	Reference
ChEMBL	CHEMBL372711
FDA SRS	9RBB2G1GQB
PubChem	196978
SureChEMBL	SCHEMBL1426707
ZINC	ZINC13481200

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...

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

Last update: Monday, 3 November 2025

XANTHOPURPURIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References