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Record Information
Version3.6
Creation Date2013-07-09 16:11:18 UTC
Update Date2016-02-11 08:16:37 UTC
HMDB IDHMDB60990
Secondary Accession NumbersNone
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
SynonymsNot Available
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=1/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 KeyInChIKey=TVZJLAKRXHGVOK-UHFFFAOYNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
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
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
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 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 LinkHMDB60990
Metagene LinkHMDB60990
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