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Record Information
Version4.0
Creation Date2013-07-09 16:11:18 UTC
Update Date2017-09-23 15:02:16 UTC
HMDB IDHMDB0060990
Secondary Accession Numbers
  • HMDB60990
Metabolite Identification
Common Name8-Hydroxycarteolol
Description8-Hydroxycarteolol is a metabolite of carteolol. Carteolol (trade names Cartrol, Ocupress, Teoptic, Arteolol, Arteoptic, Calte, Cartéabak, Carteol, Cartéol, Cartrol, Elebloc, Endak, Glauteolol, Mikelan, Poenglaucol, Singlauc) is a non-selective beta blocker used to treat glaucoma. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
8-HydroxycarteololMeSH
8-Hydroxycarteolol hydrochlorideMeSH
Chemical FormulaC16H24N2O4
Average Molecular Weight308.3728
Monoisotopic Molecular Weight308.173607266
IUPAC Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol
Traditional Name5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol
CAS Registry NumberNot Available
SMILES
CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1
InChI Identifier
InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)
InChI KeyTVZJLAKRXHGVOK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassQuinolines and derivatives
Direct ParentHydroxyquinolones
Alternative Parents
Substituents
  • Hydroxyquinolone
  • Tetrahydroquinolone
  • Hydroxyquinoline
  • Tetrahydroquinoline
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • 1,2-aminoalcohol
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Lactam
  • Carboxamide group
  • Secondary amine
  • Azacycle
  • Carboxylic acid derivative
  • Secondary aliphatic amine
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
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 Solubility0.22 mg/mLALOGPS
logP0.84ALOGPS
logP0.17ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.59ChemAxon
pKa (Strongest Basic)9.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.31 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity85.88 m3·mol-1ChemAxon
Polarizability33.86 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00311
      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 LinkHMDB0060990
      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