EcoDrugPlus


Synonyms	Emodin
Molecule Category	Free-form
UNII	KA46RNI6HN
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

Emodin

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	RHMXXJGYXNZAPX-UHFFFAOYSA-N
Smiles	Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
InChI	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

InChI Key

RHMXXJGYXNZAPX-UHFFFAOYSA-N

Smiles

Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1

InChI

InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

Property Name	Value
Molecular Formula	C15H10O5
Molecular Weight	270.24
AlogP	2.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	94.83
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H10O5

Molecular Weight

270.24

AlogP

2.57

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

94.83

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	23.6-76.4
Staphylococcus aureus	-	46300	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

23.6-76.4

Staphylococcus aureus

46300

Resources	Reference
ChEMBL	CHEMBL289277
FDA SRS	KA46RNI6HN
PDB	EMO
PubChem	3220
SureChEMBL	SCHEMBL177689
ZINC	ZINC03824868

Resources

Reference

ChEMBL

FDA SRS

PDB

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

EMODIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References