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	NADUQCROZYTGPH-JYFOCSDGSA-N
Smiles	COc1ccc(\C=C\2/CC\C(=C/c3ccc(OC)c(OC)c3)\C2=O)cc1OC
InChI	InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3/b17-11+,18-12+

InChI Key

NADUQCROZYTGPH-JYFOCSDGSA-N

Smiles

COc1ccc(\C=C\2/CC\C(=C/c3ccc(OC)c(OC)c3)\C2=O)cc1OC

InChI

InChI=1S/C23H24O5/c1-25-19-9-5-15(13-21(19)27-3)11-17-7-8-18(23(17)24)12-16-6-10-20(26-2)22(14-16)28-4/h5-6,9-14H,7-8H2,1-4H3/b17-11+,18-12+

Property Name	Value
Molecular Formula	C23H24O5
Molecular Weight	380.43
AlogP	4.62
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	53.99
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H24O5

Molecular Weight

380.43

AlogP

4.62

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

53.99

Heavy Atoms

28.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	106000-110000	-	-	-
Mus musculus	-	-	-	-	70

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

106000-110000

Mus musculus

Resources	Reference
ChEMBL	CHEMBL485636
PubChem	5714141
SureChEMBL	SCHEMBL11798502
ZINC	ZINC04547063

Resources

Reference

ChEMBL

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

SID17510019

Structure

Physicochemical Descriptors

Pharmacology

Cross References