EcoDrugPlus


Molecule Category	Free-form
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

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	YZNSCRVRMWTZSC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC
InChI	InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3

InChI Key

YZNSCRVRMWTZSC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3

Property Name	Value
Molecular Formula	C34H68O2
Molecular Weight	508.9
AlogP	14.33
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	32.0
Polar Surface Area	26.3
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C34H68O2

Molecular Weight

508.9

AlogP

14.33

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

32.0

Polar Surface Area

26.3

Heavy Atoms

36.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase	-	-	-	-	1.3

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase

1.3

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	1.3-18.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

1.3-18.9

Resources	Reference
ChEMBL	CHEMBL2263511
PubChem	545561
SureChEMBL	SCHEMBL9387377

Resources

Reference

ChEMBL

CHEMBL2263511

PubChem

545561

SureChEMBL

SCHEMBL9387377

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

HEPTADECYL HEPTADECANOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References