Showing Compound Card for N-cis-Feruloyltyramine (CDB006402)

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Record Information
Version1.0
Created at2022-07-15 01:14:55 UTC
Updated at2022-07-15 01:14:55 UTC
CannabisDB IDCDB006402
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-cis-Feruloyltyramine
DescriptionN-cis-Feruloyltyramine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. N-cis-Feruloyltyramine is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and peppers (Capsicum annuum) and in a lower concentration in orange bell peppers (Capsicum annuum) and green bell peppers (Capsicum annuum). N-cis-Feruloyltyramine has also been detected, but not quantified in, a few different foods, such as cherimoyas (Annona cherimola), herbs and spices, and italian sweet red peppers (Capsicum annuum). This could make N-cis-feruloyltyramine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-cis-Feruloyltyramine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
cis-N-FeruloyltyramineHMDB
N-cis-Feruloyl tyramineHMDB
(2Z)-3-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidateHMDB
N-cis-FeruloyltyramineHMDB
(2,3) cis-N-(P-Hydroxyphenethyl)ferulamide HMDB
(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-2-propenamideHMDB
(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamideHMDB
Feruloyltyramine HMDB
Feruloyltyramine, (Z)-isomer HMDB
NCTHMDB
N-[(Z)-Feruloyl]tyramine HMDB
N-Feruloyltyramine HMDB
3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-2-PropenamideHMDB
Chemical FormulaC18H19NO4
Average Molecular Weight313.3478
Monoisotopic Molecular Weight313.131408101
IUPAC Name(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid
Traditional Name(Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C/C(/O)=N/CCC2=CC=C(O)C=C2)=C1
InChI Identifier
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5-
InChI KeyNPNNKDMSXVRADT-UITAMQMPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid amide
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
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
logP3.12ALOGPS
logP3.62ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.58ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.28 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.09 m³·mol⁻¹ChemAxon
Polarizability33.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-cis-Feruloyltyramine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056s-1930000000-a57a34515fcd6d29f561Spectrum
Predicted GC-MSN-cis-Feruloyltyramine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-044i-2303390000-593dc157920ba7f3729fSpectrum
Predicted GC-MSN-cis-Feruloyltyramine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-0902000000-35cbd3fbcb8058d643292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0900000000-714a65fcbd5aa8249bea2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avs-3900000000-cdd8344e1c4c188399fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0419000000-87271f4c26fc442256b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08ic-0922000000-64a362d838af2e86e0dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-3900000000-b725e376ed0d4ee8b4052016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0029000000-f45d1232bf98a8734c0e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-0934000000-58c76ec993e92bd840d62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1974000000-f0358dabe0c9f7fc6cdf2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0129000000-31dd37ff9949311c7f492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0239-0942000000-e2db54ed7422a2be9f9b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-2900000000-85b2762db28b2dda88d32021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0036381
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015259
KNApSAcK IDC00025324
Chemspider ID4944914
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6440659
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available