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Record Information
Version3.6
Creation Date2013-07-09 16:17:15 UTC
Update Date2016-02-11 08:18:15 UTC
HMDB IDHMDB61083
Secondary Accession NumbersNone
Metabolite Identification
Common Namedesbutyl-lumefantrine
Descriptiondesbutyl-lumefantrine is a metabolite of lumefantrine. Lumefantrine (or benflumetol) is an antimalarial drug. It is only used in combination with artemether. The term 'co-artemether' is sometimes used to describe this combination. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H24Cl3NO
Average Molecular Weight472.834
Monoisotopic Molecular Weight471.092347516
IUPAC Name2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl]ethan-1-ol
Traditional Name2-(butylamino)-1-[(9Z)-2,7-dichloro-9-[(4-chlorophenyl)methylidene]fluoren-4-yl]ethanol
CAS Registry NumberNot Available
SMILES
CCCCNCC(O)C1=CC(Cl)=CC2=C1C1=C(C=C(Cl)C=C1)\C2=C\C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1/C26H24Cl3NO/c1-2-3-10-30-15-25(31)24-14-19(29)13-23-21(11-16-4-6-17(27)7-5-16)22-12-18(28)8-9-20(22)26(23)24/h4-9,11-14,25,30-31H,2-3,10,15H2,1H3/b21-11-
InChI KeyInChIKey=YLBUTQNEBVPTES-NHDPSOOVNA-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 Solubility4.21e-05 mg/mLALOGPS
logP6.95ALOGPS
logP7.48ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)14.11ChemAxon
pKa (Strongest Basic)9.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity141.64 m3·mol-1ChemAxon
Polarizability51.37 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot 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 IDDBMET00438
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 LinkHMDB61083
Metagene LinkHMDB61083
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