Showing metabocard for Norpropoxyphene (BMDB0096152)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:03 UTC
Update Date2020-04-22 18:56:23 UTC
BMDB IDBMDB0096152
Secondary Accession Numbers
  • BMDB96152
Metabolite Identification
Common NameNorpropoxyphene
DescriptionNorpropoxyphene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Norpropoxyphene.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-Diphenyl-4-(methylamino)-3-methyl-2-butanol propionateHMDB
Norpropoxyphene #1HMDB
Norpropoxyphene #2HMDB
Norpropoxyphene maleate, (S-(r*,s*))-isomerHMDB
Norpropoxyphene citrate, (S-(r*,s*))-isomerHMDB
Norpropoxyphene maleate (1:1)HMDB
Norpropoxyphene, (S-(r*,s*))-isomerHMDB
NordextropropoxypheneHMDB
3-Methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoic acidHMDB
NorpropoxypheneMeSH
Chemical FormulaC21H27NO2
Average Molecular Weight325.4446
Monoisotopic Molecular Weight325.204179113
IUPAC Name3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
Traditional Namenorpropoxyphene
CAS Registry NumberNot Available
SMILES
CCC(=O)OC(CC1=CC=CC=C1)(C(C)CNC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
InChI KeyIKACRWYHQXOSGM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Phenylbutylamine
  • Benzyloxycarbonyl
  • Phenylpropane
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Secondary amine
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
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
logP4.45ALOGPS
logP4.52ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity97.59 m³·mol⁻¹ChemAxon
Polarizability37.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0041962
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111686
KNApSAcK IDNot Available
Chemspider ID17756
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNorpropoxyphene
METLIN IDNot Available
PubChem Compound18804
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available