Details of the Drug

General Information of Drug (ID: DMZ5YMH)

• Drug Name: (11E)-OCTADEC-11-ENOIC ACID
• Synonyms: cis-vaccenic acid; (Z)-octadec-11-enoic acid; cis-11-Octadecenoic acid; 506-17-2; 11Z-Octadecenoic acid; (11E)-octadec-11-enoic acid; Asclepic acid; (Z)-11-Octadecenoic acid; 11-Octadecenoic acid, (Z)-; UNII-400K7322UW; CHEBI:50464; 400K7322UW; cis-octadec-11-enoic acid; VCA; trans-11-Octadecensaeure; 11-cis-Octadecenoic acid; C18:1n-7; cis-11-Vaccenic acid; AC1NR0QT; 11(Z)-Octadecenoic acid; cis-D11-Octadecenoic acid; SCHEMBL97463; (11Z)octadec-11-enoic acid; (11Z)-octadec-11-enoic acid; CHEMBL1236642; UWHZIFQPPBDJPM-FPLPWBNLSA-N

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); 282.5
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C18H34O2
  IUPAC Name: (Z)-octadec-11-enoic acid
  Canonical SMILES: CCCCCC/C=C\\CCCCCCCCCC(=O)O
  InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
  InChIKey: UWHZIFQPPBDJPM-FPLPWBNLSA-N
• Cross-matching ID:
  PubChem CID: 5282761
  ChEBI ID: CHEBI:50464
  CAS Number: 506-17-2
  UNII: 400K7322UW
  DrugBank ID: DB04801
  TTD ID: D0V6DE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor delta (PPARD)	TT2JWF6	PPARD_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 delta (PPARD)	DTT	PPARD	3.78E-01	9.87E-03	0.06

References

• [1] DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.