triferuloyl spermidine (CHEM042440)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:02:53 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042440
Identification
Common Nametriferuloyl spermidine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{3-[N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidateGenerator
Chemical FormulaC37H43N3O9
Average Molecular Mass673.763 g/mol
Monoisotopic Mass673.300 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-N-{3-[3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide
Traditional Name3-(4-hydroxy-3-methoxyphenyl)-N-{3-[3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide
SMILESCOC1=CC(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(O)C(OC)=C2)C(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O
InChI IdentifierInChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)
InChI KeyKMJWIBDYGUTEFB-UHFFFAOYSA-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
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Ether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.0012 g/LALOGPS
logP4.2ALOGPS
logP3.79ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)9.41ChemAxon
pKa (Strongest Basic)0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.89 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity190 m³·mol⁻¹ChemAxon
Polarizability74.59 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-0413918000-4764f03b83d6023f152fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-0329402000-2a6b3fdc3c455c865c9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-2329011000-177413158eef631e492cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0100209000-62fd6040a155be34ed97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007w-0200935000-011538f6776d0f4ed6baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-1631922000-d868abaa81bb0c16e396Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0100209000-fb2672abc1b0bce7ca66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0710739000-3013889cbb657992ad9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006t-1927221000-e665001dbc06d015740cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0200219000-bf9a42a5c12137e78ec7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0910432000-57ca201108cf41fa7699Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fep-1820920000-aa0f393f720a4f45ab14Spectrum
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 IDHMDB0304519
FooDB IDFDB031228
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID75144490
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available