Np mrd loader

Record Information
Version2.0
Created at2024-09-12 00:27:11 UTC
Updated at2024-09-12 00:27:12 UTC
NP-MRD IDNP0339958
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrihydroxyferuloyl spermidine
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC37H43N3O12
Average Mass721.7600 Da
Monoisotopic Mass721.28467 Da
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
CAS Registry NumberNot Available
SMILES
COC1=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 Identifier
InChI=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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
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
logP3.66ALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031229
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74960770
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available