N1,N10-Diferuloylspermidine (CHEM027676)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:54:07 UTC
Update Date2016-11-09 01:18:30 UTC
Accession NumberCHEM027676
Identification
Common NameN1,N10-Diferuloylspermidine
ClassSmall Molecule
DescriptionN1,N10-Diferuloylspermidine is found in fruits. N1,N10-Diferuloylspermidine is an alkaloid from the pollen of Corylus avellana (filbert), also from Ananas comosus (pineapple) and Vicia faba.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2Z)-N-{3-[(4-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)amino]propyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidateHMDB
Chemical FormulaC27H35N3O6
Average Molecular Mass497.583 g/mol
Monoisotopic Mass497.253 g/mol
CAS Registry Number70185-61-4
IUPAC Name(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide
Traditional Name(2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide
SMILESCOC1=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI IdentifierInChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9-
InChI KeyIGHVUFYLAJSILE-UQXQTEIVSA-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
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ether
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0027 g/LALOGPS
logP2.61ALOGPS
logP1.28ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)10.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area129.15 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity141.58 m³·mol⁻¹ChemAxon
Polarizability55.98 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-1291000000-cfb8a9d0d98496732776Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-2039005000-1030bf4e2645dcbbd2c0Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-0419300000-3ebf1913a33028f2728eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1913000000-96a80537cc4e302c0912Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002g-0910000000-442983ffb1692c6ae953Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0211900000-a554b982c2c037cb7fadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00bd-0727900000-786c9fc7eff2309bb08aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2911100000-674d04341600fa854f94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0101900000-9ae4b62f859a1e3adf1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-0905400000-32b49fd6c6d2da439d62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0922200000-cd3a495705b17ea89b7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-b55b0a02d01a6f48be64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0227900000-c7c66995dba8594df076Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-1900000000-024cb595a296aea259a7Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033471
FooDB IDFDB011513
Phenol Explorer IDNot Available
KNApSAcK IDC00054014
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777009
ChEBI IDNot Available
PubChem Compound ID131751432
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.