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Record Information
Version3.6
Creation Date2013-07-04 18:58:35 UTC
Update Date2016-02-11 08:12:38 UTC
HMDB IDHMDB60773
Secondary Accession NumbersNone
Metabolite Identification
Common Name4'-Hydroxyphenyl Carvedilol
Description4'-Hydroxyphenyl Carvedilol is a metabolite of carvedilol. Carvedilol is a nonselective beta blocker/alpha-1 blocker indicated in the treatment of mild to severe congestive heart failure (CHF). It is marketed under various trade names including Carvil, Coreg, Dilatrend, Coronis, Eucardic, and Carloc as a generic drug (as of September 5, 2007 in the U.S.). , and as a controlled-release formulation, marketed in the US as Coreg CR. Carvedilol was discovered by Robert R. Ruffolo, Jr. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H26N2O5
Average Molecular Weight422.4736
Monoisotopic Molecular Weight422.184171952
IUPAC Name4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol
Traditional Name4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=CC(O)=C1
InChI Identifier
InChI=1/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3
InChI KeyInChIKey=ZCJHEORDHXCJNB-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
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 Solubility0.011 mg/mLALOGPS
logP3.2ALOGPS
logP2.88ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)8.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area95.97 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity117.62 m3·mol-1ChemAxon
Polarizability46.07 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00745
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60773
Metagene LinkHMDB60773
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available