EcoDrugPlus


Synonyms	Cirsimaritin Cirsimartin
Molecule Category	Free-form
UNII	F59VJ7UX6B
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

Cirsimaritin

Cirsimartin

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	ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Smiles	COc1cc2OC(=CC(=O)c2c(O)c1OC)c3ccc(O)cc3
InChI	InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3

InChI Key

ZIIAJIWLQUVGHB-UHFFFAOYSA-N

Smiles

COc1cc2OC(=CC(=O)c2c(O)c1OC)c3ccc(O)cc3

InChI

InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3

Property Name	Value
Molecular Formula	C17H14O6
Molecular Weight	314.29
AlogP	2.62
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	85.22
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H14O6

Molecular Weight

314.29

AlogP

2.62

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

85.22

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme	-	-	-	-	50.9

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme

50.9

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Avian myeloblastosis virus	-	-	-	-	50.9

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Avian myeloblastosis virus

50.9

Resources	Reference
ChEMBL	CHEMBL348436
FDA SRS	F59VJ7UX6B
PubChem	188323
SureChEMBL	SCHEMBL1663486

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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...

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Last update: Monday, 3 November 2025

CIRSIMARITIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References