Details of the Drug

General Information of Drug (ID: DM56TVA)

Drug Name

5-oxo-ODE

Synonyms

5-oxo-(6E,8Z)-octadecadienoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

294.4

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C18H30O3
IUPAC Name: (6E,8Z)-5-oxooctadeca-6,8-dienoic acid
Canonical SMILES: CCCCCCCCC/C=C\\C=C\\C(=O)CCCC(=O)O
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+
InChIKey: YVWMHFYOIJMUMN-HSINTONASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxoeicosanoid receptor 1 (OXER1)	TT7WBSV	OXER1_HUMAN	Agonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6164).
2	Human neutrophils convert the sebum-derived polyunsaturated fatty acid Sebaleic acid to a potent granulocyte chemoattractant. J Biol Chem. 2008 Apr 25;283(17):11234-43.