Details of the Drug

General Information of Drug (ID: DM12GHQ)

• Drug Name: (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
• Synonyms: 13(S)-Hydroxyoctadeca-9Z,11E-dienoic acid; 29623-28-7; 13(S)-HODE; (13S)-Hydroxyoctadecadienoic acid; 13S-HODE; 13-Hydroxyoctadecadienoic acid; CHEMBL451721; CHEBI:34154; 13S-Hydroxy-9Z,11E-octadecadienoic acid; 13(S)-Hydroxy-9(Z),11(E)-octadecadienoic acid; (9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid; (9Z,11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid; 9,11-Octadecadienoic acid, 13-hydroxy-, (R-(E,Z))-; 5204-88-6; 10219-69-9; (S)-Coriolic acid; AC1O5YAH

Indication

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

• Drug Type: Small molecular drug
• #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: (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
  Canonical SMILES: CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O
  InChI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
  InChIKey: HNICUWMFWZBIFP-IRQZEAMPSA-N
• Cross-matching ID:
  PubChem CID: 6443013
  ChEBI ID: CHEBI:34154
  CAS Number: 29623-28-7
  DrugBank ID: DB06926
  TTD ID: D0Z5TV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	TTZMAO3	PPARG_HUMAN	Inhibitor	[1]

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

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.