Details of the Drug

General Information of Drug (ID: DM0FWNJ)

Drug Name
9-hydroxyoctadecadienoic acid
Synonyms
(9S,10E,12Z)-9-Hydroxyoctadeca-10,12-dienoic acid; 9(S)-HODE; (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid; alpha-dimorphecolic acid; 9S-HODE; (9S)-Hydroxyoctadecadienoic acid; UNII-42KE04U9BM; 9S-hydroxy-10E,12Z-octadecadienoic acid; 42KE04U9BM; CHEBI:34496; (9S)-Hydroxyoctadecadinoiec acid; 73543-67-6; (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid; (9s,10e,12z)-9-hydroxy-10,12-octadecadienoic acid; (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate; 9(S)-hydroxyoctadecadienoic acid; Alpha-dimorphecolic; AC1NSNNN; (9S)-Hydroxyoctadecadienoate; (+)-alpha-Dimorphecolic; 9(S)-HODE
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 296.4
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H32O3
IUPAC Name
(9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
Canonical SMILES
CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1
InChIKey
NPDSHTNEKLQQIJ-UINYOVNOSA-N
Cross-matching ID
PubChem CID
5312830
ChEBI ID
CHEBI:34496
CAS Number
73543-67-6
DrugBank ID
DB07302
TTD ID
D0SZ4T

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
G2 accumulation protein (GPR132) TTNBW4F GP132_HUMAN Agonist [2]
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) TTZMAO3 PPARG_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Actin, cytoplasmic 1 (ACTB) OT1MCP2F ACTB_HUMAN Gene/Protein Processing [4]
Actin, cytoplasmic 2 (ACTG1) OTH4V7VQ ACTG_HUMAN Gene/Protein Processing [4]
Caspase-5 (CASP5) OT0F2THD CASP5_HUMAN Gene/Protein Processing [4]
Chromobox protein homolog 3 (CBX3) OTOP9RLD CBX3_HUMAN Gene/Protein Processing [4]
Heat shock protein HSP 90-beta (HSP90AB1) OTR69EG7 HS90B_HUMAN Gene/Protein Processing [4]
Heterogeneous nuclear ribonucleoprotein K (HNRNPK) OTNPRM8U HNRPK_HUMAN Gene/Protein Processing [4]
Keratin, type I cytoskeletal 9 (KRT9) OTA10UCH K1C9_HUMAN Gene/Protein Processing [4]
Large ribosomal subunit protein uL10 (RPLP0) OT3XKD6Y RLA0_HUMAN Gene/Protein Processing [4]
Leucine-rich repeat-containing protein 49 (LRRC49) OT9SOV66 LRC49_HUMAN Gene/Protein Processing [4]
Plasminogen-like protein B (PLGLB2) OTFG76E9 PLGB_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) DTT PPARG 2.41E-01 -0.06 -0.25
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 5567).
2 Identification of 9-hydroxyoctadecadienoic acid and other oxidized free fatty acids as ligands of the G protein-coupled receptor G2A. J Biol Chem. 2005 Dec 9;280(49):40676-83.
3 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
4 A proteomic analysis of acute leukemia cells treated with 9-hydroxyoctadecadienoic acid. Lipids Health Dis. 2016 Nov 10;15(1):192. doi: 10.1186/s12944-016-0359-4.