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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:34 UTC
Update Date2019-07-23 05:59:31 UTC
HMDB IDHMDB0013949
Secondary Accession Numbers
  • HMDB13949
Metabolite Identification
Common NameO-Desmethylcarvedilol
DescriptionO-Desmethylcarvedilol is only found in individuals that have used or taken Carvedilol. O-Desmethylcarvedilol is a metabolite of Carvedilol. O-desmethylcarvedilol belongs to the family of Carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
Structure
Data?1563861571
Synonyms
ValueSource
DesmethylcarvedilolMeSH
DemethylcarvedilolMeSH
Chemical FormulaC23H24N2O4
Average Molecular Weight392.4477
Monoisotopic Molecular Weight392.173607266
IUPAC Name2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol
Traditional Name2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol
CAS Registry NumberNot Available
SMILES
OC(CNCCOC1=CC=CC=C1O)COC1=CC=CC2=C1C1=CC=CC=C1N2
InChI Identifier
InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2
InChI KeyXAUKPPPYYOKVQJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyrrole
  • Heteroaromatic compound
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Ether
  • Organic oxygen compound
  • Alcohol
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.45ALOGPS
logP3.04ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.99ChemAxon
pKa (Strongest Basic)8.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity111.16 m³·mol⁻¹ChemAxon
Polarizability43.33 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-2910000000-2909d279b1eaa73bf0e0JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0g4i-2390110000-f400c6b7930c6574cadbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0539000000-5eb53ca96f3cb979692fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015c-2961000000-f38249e4a070f39541baJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-7900000000-c8bb809b36bb651386b3JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000x-0916000000-fab2e0d93eff1f602024JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-96f76614de43ce230993JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-e30dbc409b92084deca7JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID137205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155763
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available