EcoDrugPlus


Synonyms	NSC-123538
Molecule Category	Free-form
UNII	U13J6U390T
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-123538

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	WUADCCWRTIWANL-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
InChI	InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

InChI Key

WUADCCWRTIWANL-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O

InChI

InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

Property Name	Value
Molecular Formula	C16H12O5
Molecular Weight	284.26
AlogP	2.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	75.99
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H12O5

Molecular Weight

284.26

AlogP

2.37

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

75.99

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

21.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Silene noctiflora	35800	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Silene noctiflora

35800

Resources	Reference
ChEMBL	CHEMBL131921
FDA SRS	U13J6U390T
PDB	QSO
PubChem	5280373
SureChEMBL	SCHEMBL61258

Resources

Reference

ChEMBL

FDA SRS

PDB

PubChem

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

BIOCHANIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References