EcoDrugPlus


Synonyms	Sinensetin
Molecule Category	Free-form
UNII	240LNZ51AT
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 ...

Synonyms

Sinensetin

Molecule Category

Free-form

UNII

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	LKMNXYDUQXAUCZ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2
InChI	InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3

InChI Key

LKMNXYDUQXAUCZ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC)C2=CC(=O)c3c(OC)c(OC)c(OC)cc3O2

InChI

InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3

Property Name	Value
Molecular Formula	C20H20O7
Molecular Weight	372.37
AlogP	3.05
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	72.45
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H20O7

Molecular Weight

372.37

AlogP

3.05

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

72.45

Heavy Atoms

27.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Phytophthora citrophthora	-	910000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Phytophthora citrophthora

910000

Resources	Reference
ChEMBL	CHEMBL226507
FDA SRS	240LNZ51AT
PubChem	145659
SureChEMBL	SCHEMBL621101
ZINC	ZINC01531698

Resources

Reference

ChEMBL

FDA SRS

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

SINENSETIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References