Details of the Drug

General Information of Drug (ID: DM1DYU4)

• Drug Name: 9-octadecynoic acid
• Synonyms: Stearolic acid; 9-Octadecynoic acid; Octadec-9-ynoic acid; 506-24-1; 9-Stearolic acid; Delta(9)-octadecynoic acid; CHEMBL482804; CHEBI:28801; RGTIBVZDHOMOKC-UHFFFAOYSA-N; Stearolsaeure; Octadec-9-insaeure; EINECS 208-030-8; Octadeca-9-ynoic acid; 9-ODYA; 9-ODA; SCHEMBL196385; AC1L296J; MEGxp0_001740; AC1Q5W60; CTK1H2272; ACon1_002039; DTXSID90198647; MolPort-001-742-497; ZINC8221125; SBB069546; BDBM50292401; MFCD00014386; LMFA01030455; AKOS025117038; NCGC00179891-01; AN-45417; 9a-18:1; FT-0621682; C08459; 506S241; C-51779

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); 280.4
  Logarithm of the Partition Coefficient (xlogp); 6.3
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C18H32O2
  IUPAC Name: octadec-9-ynoic acid
  Canonical SMILES: CCCCCCCCC#CCCCCCCCC(=O)O
  InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)
  InChIKey: RGTIBVZDHOMOKC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 68167
  ChEBI ID: CHEBI:28801
  CAS Number: 506-24-1
  TTD ID: D09QIA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_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
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53

References

• [1] Novel Acetylenic Acids from the Root Bark of Paramacrolobium caeruleum: Inhibitors of 3-Hydroxy-3-methyl-glutaryl Coenzyme A Reductase J. Nat. Prod. 52(1):153-161 (1989).