DOCONEXENT


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	UNKNOWN
UNII	ZAD9OKH9JC
EPA CompTox	DTXSID5040465


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


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-

Physicochemical Descriptors

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

Assay Description	Organism	Bioactivity
Antitumor activity against mouse L1210 cells	Mus musculus	13.0 nM
Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 measured after 72 hrs by DAPI staining based high throughput screening assay	Plasmodium falciparum 3D7	0.4 nM
Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 measured after 72 hrs by DAPI staining based high throughput screening assay	Plasmodium falciparum Dd2	0.43 nM
Antifungal activity against Candida albicans SC5314 assessed as inhibition of fungal growth by measuring decrease in OD600 at 100 microM measured after 24 hrs by absorbance based analysis	Candida albicans	20.0 %

Related Entries

Cross References

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

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).