trihydroxyferuloyl spermidine (CHEM042441)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:02:54 UTC
Update Date2016-11-09 01:22:40 UTC
Accession NumberCHEM042441
Identification
Common Nametrihydroxyferuloyl spermidine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(3,4-Dihydroxy-5-methoxyphenyl)-N-{3-[3-(3,4-dihydroxy-5-methoxyphenyl)-N-(4-{[3-(3,4-dihydroxy-5-methoxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidateGenerator
Chemical FormulaC37H43N3O12
Average Molecular Mass721.760 g/mol
Monoisotopic Mass721.285 g/mol
CAS Registry NumberNot Available
IUPAC Name3-(3,4-dihydroxy-5-methoxyphenyl)-N-{3-[3-(3,4-dihydroxy-5-methoxyphenyl)-N-{4-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide
Traditional Name3-(3,4-dihydroxy-5-methoxyphenyl)-N-{3-[3-(3,4-dihydroxy-5-methoxyphenyl)-N-{4-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide
SMILESCOC1=CC(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC(OC)=C(O)C(O)=C2)C(=O)C=CC2=CC(OC)=C(O)C(O)=C2)=CC(O)=C1O
InChI IdentifierInChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)
InChI KeyYVLXSHWZFBDIEL-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
  • Catechol
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboximidic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Ether
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • 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 Solubility0.0026 g/LALOGPS
logP3.66ALOGPS
logP2.88ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)0.063ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area227.58 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity195.95 m³·mol⁻¹ChemAxon
Polarizability77.31 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, Positivesplash10-0233-0313092500-8b64a4bba3742d173902Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0319041000-dc513004067d2890b12fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-2329012000-fb8e78421efe8391bab9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000120900-e9e0044ae7f4e13232a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0wb9-0010396400-a432754402da32715f7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1191475200-f205b1e4942925ec45bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0110022900-b7323b43842f6df5bea2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0621194500-bd82cb9301808327e215Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0908122000-1a7e3136865d9698c9daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000120900-dc44461d17ffc5ac2343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900054200-f22e5d4b9108dc3e4261Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udj-0840549100-49eb9254fe2670495273Spectrum
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 IDHMDB0304520
FooDB IDFDB031229
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available