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	JOXSKBDBLVTCPF-UHFFFAOYSA-N
Smiles	COc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1OC
InChI	InChI=1S/C30H35NO5/c1-31(21-22-12-11-15-27(33-2)30(22)34-3)18-9-5-4-6-10-19-35-23-16-17-25-28(20-23)36-26-14-8-7-13-24(26)29(25)32/h7-8,11-17,20H,4-6,9-10,18-19,21H2,1-3H3

InChI Key

JOXSKBDBLVTCPF-UHFFFAOYSA-N

Smiles

COc1cccc(CN(C)CCCCCCCOc2ccc3C(=O)c4ccccc4Oc3c2)c1OC

InChI

InChI=1S/C30H35NO5/c1-31(21-22-12-11-15-27(33-2)30(22)34-3)18-9-5-4-6-10-19-35-23-16-17-25-28(20-23)36-26-14-8-7-13-24(26)29(25)32/h7-8,11-17,20H,4-6,9-10,18-19,21H2,1-3H3

Property Name	Value
Molecular Formula	C30H35NO5
Molecular Weight	489.6
AlogP	6.65
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	13.0
Polar Surface Area	57.23
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H35NO5

Molecular Weight

489.6

AlogP

6.65

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

13.0

Polar Surface Area

57.23

Molecular species

BASE

Aromatic Rings

3.0

Heavy Atoms

36.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	138000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

138000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	138000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

138000

Resources	Reference
ChEMBL	CHEMBL389668
PubChem	44421945

Resources

Reference

ChEMBL

CHEMBL389668

PubChem

44421945

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, 3 November 2025

3-{7-[(2,3-DIMETHOXYBENZYL)METHYLAMINO]HEPTYLOXY}XANTHEN-9-ONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References