EcoDrugPlus


Synonyms	NSC-122415 TCMDC-123942
Molecule Category	Free-form
UNII	N7F61604C2
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

NSC-122415

TCMDC-123942

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	IHFBPDAQLQOCBX-UHFFFAOYSA-N
Smiles	COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3
InChI	InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3

InChI Key

IHFBPDAQLQOCBX-UHFFFAOYSA-N

Smiles

COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3

InChI

InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3

Property Name	Value
Molecular Formula	C16H12O6
Molecular Weight	300.26
AlogP	2.39
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	96.22
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H12O6

Molecular Weight

300.26

AlogP

2.39

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

96.22

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

22.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	-	-	-	23.3

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme

23.3

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Avian myeloblastosis virus	-	-	-	-	23.3

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Avian myeloblastosis virus

23.3

Resources	Reference
ChEMBL	CHEMBL293776
FDA SRS	N7F61604C2
SureChEMBL	SCHEMBL514926
ZINC	ZINC05732241

Resources

Reference

ChEMBL

FDA SRS

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

HISPIDULIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References