EcoDrugPlus


Synonyms	Skimmianine
Molecule Category	Free-form
UNII	4E1KLC380B
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

Skimmianine

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	SLSIBLKBHNKZTB-UHFFFAOYSA-N
Smiles	COc1ccc2c(OC)c3ccoc3nc2c1OC
InChI	InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3

InChI Key

SLSIBLKBHNKZTB-UHFFFAOYSA-N

Smiles

COc1ccc2c(OC)c3ccoc3nc2c1OC

InChI

InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3

Property Name	Value
Molecular Formula	C14H13NO4
Molecular Weight	259.26
AlogP	2.47
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	53.72
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H13NO4

Molecular Weight

259.26

AlogP

2.47

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

53.72

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

19.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	-	-	-	91.3

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

91.3

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	91.3

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

91.3

Resources	Reference
ChEMBL	CHEMBL21396
FDA SRS	4E1KLC380B
PubChem	6760
SureChEMBL	SCHEMBL893654
ZINC	ZINC00035525

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

SKIMMIANINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References