Showing metabocard for Debrisoquine (BMDB0006543)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:23:12 UTC
Update Date2020-04-22 15:17:48 UTC
BMDB IDBMDB0006543
Secondary Accession Numbers
  • BMDB06543
Metabolite Identification
Common NameDebrisoquine
DescriptionDebrisoquine, also known as debrisochinum or isocaramidine, belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Debrisoquine is a drug which is used for the treatment of moderate and severe hypertension, either alone or as an adjunct, and for the treatment of renal hypertension. Based on a literature review a small amount of articles have been published on Debrisoquine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DebrisochinumChEBI
DebrisoquinaChEBI
DebrisoquinumChEBI
IsocaramidineChEBI
3,4-dihydro-2(1H)-IsoquinolinecarboximidamideHMDB
Debrisoquin sulfateHMDB
Debrisoquin sulphateHMDB
TendorMeSH, HMDB
DebrisoquinMeSH, HMDB
DebrisoquineChEBI
Chemical FormulaC10H13N3
Average Molecular Weight175.2303
Monoisotopic Molecular Weight175.110947431
IUPAC Name1,2,3,4-tetrahydroisoquinoline-2-carboximidamide
Traditional Namedebrisoquin
CAS Registry Number1131-64-2
SMILES
NC(=N)N1CCC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
InChI KeyJWPGJSVJDAJRLW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Benzenoid
  • Guanidine
  • Azacycle
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point278 - 280 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.75SANGSTER (1994)
Predicted Properties
PropertyValueSource
logP0.58ALOGPS
logP1.07ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)12.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.11 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.85 m³·mol⁻¹ChemAxon
Polarizability19.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ue9-2900000000-5f2dcf1ab6da5e83a08aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-f06d895d1fcd72887575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-303f4d1056319a7af379View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9600000000-23a3b1c9891fa4ed0d48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-0900000000-de5f6c454f33dfa49631View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-345411615860de4e9f9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-97c195947a62b5ad1914View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-197f016c597f3f68820eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-404d46b163e905d93c5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-5900000000-e17ff20314593cc52ea6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-00288a7f5daf602f9bc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-0900000000-6b0a6356c1254214f4dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-5900000000-74557ed99dab28c73eb8View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006543
DrugBank IDDB04840
Phenol Explorer Compound IDNot Available
FooDB IDFDB023967
KNApSAcK IDNot Available
Chemspider ID2860
KEGG Compound IDC13650
BioCyc IDNot Available
BiGG ID2299980
Wikipedia LinkDebrisoquine
METLIN IDNot Available
PubChem Compound2966
PDB IDNot Available
ChEBI ID34665
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available