EcoDrugPlus


Molecule Category	Free-form
UNII	TH7ZC8J7OE
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 ...

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	RROPNRTUMVVUED-UHFFFAOYSA-N
Smiles	OC1=CC(=O)c2c(O)cc(O)cc2C1=O
InChI	InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H

InChI Key

RROPNRTUMVVUED-UHFFFAOYSA-N

Smiles

OC1=CC(=O)c2c(O)cc(O)cc2C1=O

InChI

InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H

Property Name	Value
Molecular Formula	C10H6O5
Molecular Weight	206.15
AlogP	0.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	94.83
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H6O5

Molecular Weight

206.15

AlogP

0.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

94.83

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

15.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	43651.58	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

43651.58

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	-	43651.58	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

43651.58

Resources	Reference
ChEMBL	CHEMBL1232770
FDA SRS	TH7ZC8J7OE
PDB	FLV
SureChEMBL	SCHEMBL703160

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

FLAVIOLIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References