Np mrd loader

Record Information
Version2.0
Created at2021-06-20 17:52:26 UTC
Updated at2021-06-30 00:04:08 UTC
NP-MRD IDNP0034023
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrigonochinene E
Provided ByJEOL DatabaseJEOL Logo
Description3,9-Dimethoxy-1,7-dimethylphenanthrene-2,6-diol belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. trigonochinene E is found in Trigonostemon chinensis and Trigonostemon flavidus. trigonochinene E was first documented in 2008 (Yin, S., et al.). Based on a literature review very few articles have been published on 3,9-dimethoxy-1,7-dimethylphenanthrene-2,6-diol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H18O4
Average Mass298.3380 Da
Monoisotopic Mass298.12051 Da
IUPAC Name3,9-dimethoxy-1,7-dimethylphenanthrene-2,6-diol
Traditional Nametrigonochinene E
CAS Registry NumberNot Available
SMILES
[H]OC1=C(C([H])=C2C(OC([H])([H])[H])=C([H])C3=C(C(O[H])=C(OC([H])([H])[H])C([H])=C3C2=C1[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C18H18O4/c1-9-5-14-12(6-15(9)19)13-8-17(22-4)18(20)10(2)11(13)7-16(14)21-3/h5-8,19-20H,1-4H3
InChI KeyYGLNWVUKKIIYBF-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3 + CD3OD ( 1 : 1 ), simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Trigonostemon chinensisJEOL database
    • Yin, S., et al, J. Nat. Prod. 71, 1414 (2008)
Trigonostemon flavidusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassPhenanthrols
Direct ParentPhenanthrols
Alternative Parents
Substituents
  • Phenanthrol
  • 2-naphthol
  • Naphthalene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP3.76ALOGPS
logP4.06ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.8ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.93 m³·mol⁻¹ChemAxon
Polarizability33.25 ųChemAxon
Number of Rings3ChemAxon
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 IDC00040559
Chemspider ID24614828
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25019492
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yin, S., et al. (2008). Yin, S., et al, J. Nat. Prod. 71, 1414 (2008). J. Nat. Prod..