EcoDrugPlus


Synonyms	Karanjin
Molecule Category	Free-form
UNII	WV7IM0I02M
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

Karanjin

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	LKPQNZRGGNOPPU-UHFFFAOYSA-N
Smiles	COC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4
InChI	InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3

InChI Key

LKPQNZRGGNOPPU-UHFFFAOYSA-N

Smiles

COC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4

InChI

InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3

Property Name	Value
Molecular Formula	C18H12O4
Molecular Weight	292.29
AlogP	3.13
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	48.67
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H12O4

Molecular Weight

292.29

AlogP

3.13

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

48.67

Heavy Atoms

22.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase	-	-	-	-	15.8

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase

15.8

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	15.8

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

15.8

Resources	Reference
ChEMBL	CHEMBL208484
FDA SRS	WV7IM0I02M
PubChem	100633
SureChEMBL	SCHEMBL247164
ZINC	ZINC00039119

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

KARANJIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References