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
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