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Record Information
Version2.0
Created at2022-09-12 07:46:23 UTC
Updated at2022-09-12 07:46:23 UTC
NP-MRD IDNP0326321
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-3-[6-hydroxy-4'-methoxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]prop-2-enal
Description4'-Methoxymagnaldehyde B belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. (2e)-3-[6-hydroxy-4'-methoxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]prop-2-enal is found in Magnolia officinalis. (2e)-3-[6-hydroxy-4'-methoxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]prop-2-enal was first documented in 2007 (PMID: 17918910). Based on a literature review very few articles have been published on 4'-Methoxymagnaldehyde B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H18O3
Average Mass294.3500 Da
Monoisotopic Mass294.12559 Da
IUPAC Name(2E)-3-[6-hydroxy-4'-methoxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]prop-2-enal
Traditional Name(2E)-3-[6-hydroxy-4'-methoxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]prop-2-enal
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1CC=C)C1=CC(\C=C\C=O)=CC=C1O
InChI Identifier
InChI=1S/C19H18O3/c1-3-5-16-13-15(8-10-19(16)22-2)17-12-14(6-4-11-20)7-9-18(17)21/h3-4,6-13,21H,1,5H2,2H3/b6-4+
InChI KeyGZEHOGWVYRVLOJ-GQCTYLIASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Magnolia officinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Cinnamaldehyde
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Alpha,beta-unsaturated aldehyde
  • Enal
  • Ether
  • Aldehyde
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot 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
logP4.26ChemAxon
pKa (Strongest Acidic)8.79ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90 m³·mol⁻¹ChemAxon
Polarizability32.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23311071
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23657448
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Youn UJ, Chen QC, Jin WY, Lee IS, Kim HJ, Lee JP, Chang MJ, Min BS, Bae KH: Cytotoxic lignans from the stem bark of Magnolia officinalis. J Nat Prod. 2007 Oct;70(10):1687-9. doi: 10.1021/np070388c. Epub 2007 Oct 6. [PubMed:17918910 ]
  2. LOTUS database [Link]