Details of the Drug

General Information of Drug (ID: DMVJK9W)

Drug Name
Eicosadienoic acid
Synonyms
Eicosadienoic acid; HOMO-GAMMA-LINOLEICACID; Homo-gamma-linoleic acid; Icosadienoic acid; SCHEMBL416181; cis-11,14-Eicosadienoic acid; cis-11,14-eicosadienoicacid; (11Z,14Z)-Eicosa-11,14-dienoic acid; (11Z,14Z)-Icosa-11,14-dienoic acid; (11Z,14Z)-icosadienoic acid; 11, 14-icosadienoate; 11, 14-icosadienoic acid; 11,14-Eicosadienoate; 11,14-Eicosadienoic acid, (Z,Z)-; 11,14-Icosadienoic acid; 11C,14C-Eicosadienoic acid; 11Z,14Z-eicosadienoic acid; 2091-39-6; 5598-38-9; AC1O5SJA; BSPBio_001326; CHEBI:73731; CHEMBL464983; FA 20:2
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 308.5
Logarithm of the Partition Coefficient (xlogp) 7.9
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H36O2
IUPAC Name
(11Z,14Z)-icosa-11,14-dienoic acid
Canonical SMILES
CCCCCC=CCC=CCCCCCCCCCC(=O)O
InChI
XSXIVVZCUAHUJO-HZJYTTRNSA-N
InChIKey
1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9-
Cross-matching ID
PubChem CID
6439848
ChEBI ID
CHEBI:73731
CAS Number
5598-38-9
INTEDE ID
DR1989

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Prostaglandin G/H synthase 2 (COX-2) DE492CE PGH2_HUMAN Substrate [1]
Prostaglandin G/H synthase 1 (COX-1) DE073H6 PGH1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Divergent cyclooxygenase responses to fatty acid structure and peroxide level in fish and mammalian prostaglandin H synthases. FASEB J. 2006 Jun;20(8):1097-108.