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	GOHRREUTLSSKJX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3

InChI Key

GOHRREUTLSSKJX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(37)38-35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3

Property Name	Value
Molecular Formula	C36H72O2
Molecular Weight	536.96
AlogP	15.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	34.0
Polar Surface Area	26.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H72O2

Molecular Weight

536.96

AlogP

15.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

34.0

Polar Surface Area

26.3

Heavy Atoms

38.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase	-	-	-	-	11.1

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase

11.1

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	8.56-17.2

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

8.56-17.2

Resources	Reference
ChEMBL	CHEMBL2263512
PubChem	76330390

Resources

Reference

ChEMBL

CHEMBL2263512

PubChem

76330390

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 NONADECANOATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References