EcoDrugPlus


Synonyms	NSC-53909
Molecule Category	Free-form
UNII	I4TLA1DLX6
EPA CompTox	DTXSID30197417
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

NSC-53909

Molecule Category

Free-form

UNII

I4TLA1DLX6

EPA CompTox

DTXSID30197417

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	ULSUXBXHSYSGDT-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2
InChI	InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3

InChI Key

ULSUXBXHSYSGDT-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2

InChI

InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/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(%)
Penicillium digitatum	-	6450000	-	-	-
Phytophthora citrophthora	-	1720000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Penicillium digitatum

6450000

Phytophthora citrophthora

1720000

Resources	Reference
CAS NUMBER	481-53-8
ChEMBL	CHEMBL73930
FDA SRS	I4TLA1DLX6
PubChem	68077
SureChEMBL	SCHEMBL19740
ZINC	ZINC01531699

Resources

Reference

CAS NUMBER

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, 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

TANGERETIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References