EcoDrugPlus


Molecule Category	Salt-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

Salt-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	JNWMXBZYUHWGBK-UHFFFAOYSA-M
Smiles	[Cl-].CCCCCCCCCCCCCCCCc1c2c(OC)c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]13
InChI	InChI=1S/C36H50NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-35-28(19-20-32(38-2)36(35)39-3)23-31-29-25-34-33(40-26-41-34)24-27(29)21-22-37(30)31;/h19-20,23-25H,4-18,21-22,26H2,1-3H3;1H/q+1;/p-1

InChI Key

JNWMXBZYUHWGBK-UHFFFAOYSA-M

Smiles

[Cl-].CCCCCCCCCCCCCCCCc1c2c(OC)c(OC)ccc2cc3c4cc5OCOc5cc4CC[n+]13

InChI

InChI=1S/C36H50NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-35-28(19-20-32(38-2)36(35)39-3)23-31-29-25-34-33(40-26-41-34)24-27(29)21-22-37(30)31;/h19-20,23-25H,4-18,21-22,26H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C36H50ClNO4
Molecular Weight	596.24
AlogP	11.16
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	40.79
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C36H50ClNO4

Molecular Weight

596.24

AlogP

11.16

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

40.79

Heavy Atoms

41.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	42.7

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

42.7

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	42.7

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

42.7

Resources	Reference
ChEMBL	CHEMBL2236153
PubChem	76333415

Resources

Reference

ChEMBL

CHEMBL2236153

PubChem

76333415

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

8-HEXADECYL-BERBERINE CHLORIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References