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Record Information
Version4.0
StatusPredicted
Creation Date2017-09-20 16:58:51 UTC
Update Date2019-07-23 10:29:49 UTC
HMDB IDHMDB0144286
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(dimethylamino)-1-(4-hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl propanoate
Description4-(dimethylamino)-1-(4-hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl propanoate is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl propanoate. It is generated by cyp2b6, cyp2c8, cyp2c19, and cyp3a4 enzymes via a p-hydroxylation-of-monosubstituted-benzene reaction. This p-hydroxylation-of-monosubstituted-benzene occurs in humans.
Structure
Data?1563877789
Synonyms
ValueSource
4-(dimethylamino)-1-(4-Hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl propanoic acidGenerator
Chemical FormulaC22H29NO3
Average Molecular Weight355.478
Monoisotopic Molecular Weight355.214743798
IUPAC Name4-(dimethylamino)-1-(4-hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl propanoate
Traditional Name4-(dimethylamino)-1-(4-hydroxyphenyl)-3-methyl-2-phenylbutan-2-yl propanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)OC(CC1=CC=C(O)C=C1)(C(C)CN(C)C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-9-7-6-8-10-19)15-18-11-13-20(24)14-12-18/h6-14,17,24H,5,15-16H2,1-4H3
InChI KeyWARGTCFQQJJWGF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

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
logP3.95ALOGPS
logP3.88ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.21ChemAxon
pKa (Strongest Basic)9.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity104.86 m³·mol⁻¹ChemAxon
Polarizability40.06 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a6r-9421000000-d99c0a6db70d6841c4cbJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9620000000-83e7c6836ff398540cb9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3029000000-1d1422ddfd19cc14a770JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9484000000-9d57099eee8b2f2835ceJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9670000000-f2de1e32f7ae8c532409JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2049000000-7ab2c0c9a2fbc1479afeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kft-6095000000-2fa2b09cb9a011ac5826JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9080000000-7f8aaf8a68f1e7941c6fJSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.