EcoDrugPlus


Synonyms	22:6 n-3 C22:6 (n-3) Cervonic acid Doconexent Docosaheaenoic-acid Docosahexaenoic acid Docosahexaenoic acid (c22:6 n3) Docosahexanoic acid Omega-3 marine triglycerides
Status
Molecule Category	Free-form
UNII	ZAD9OKH9JC
EPA CompTox	DTXSID5040465


InChI Key	MBMBGCFOFBJSGT-KUBAVDMBSA-N
Smiles	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChI	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

Property Name	Value
Molecular Formula	C22H32O2
Molecular Weight	328.5
AlogP	6.55
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Candida albicans	-	-	-	-	20
Mus musculus	-	13	-	-	-
Plasmodium falciparum 3D7	-	0.4	-	-	-
Plasmodium falciparum Dd2	-	0.43	-	-	-

Resources	Reference
ChEBI	28125
ChEMBL	CHEMBL367149
DrugBank	DB03756
DrugCentral	4289
FDA SRS	ZAD9OKH9JC
Human Metabolome Database	HMDB0002183
Guide to Pharmacology	1051
KEGG	C06429
PDB	HXA
PubChem	445580
SureChEMBL	SCHEMBL19577
ZINC	ZINC000004474564

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

DOCONEXENT

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