Details of the Drug

General Information of Drug (ID: DMS658R)

Drug Name
3-hydroxyoctanoic acid
Synonyms 3-hydroxyoctanoate; 3-OH-octanoic acid
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): 0 Molecular Weight (mw) 160.21
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H16O3
IUPAC Name
3-hydroxyoctanoic acid
Canonical SMILES
CCCCCC(CC(=O)O)O
InChI
InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChIKey
NDPLAKGOSZHTPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
26613
ChEBI ID
CHEBI:37098
CAS Number
14292-27-4
TTD ID
D00FTQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hydroxycarboxylic acid receptor 3 (HCAR3) TT8WFXV HCAR3_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 2933).
2 Deorphanization of GPR109B as a receptor for the beta-oxidation intermediate 3-OH-octanoic acid and its role in the regulation of lipolysis. J Biol Chem. 2009 Aug 14;284(33):21928-33.