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Record Information
Version2.0
Created at2022-09-12 14:28:22 UTC
Updated at2022-09-12 14:28:22 UTC
NP-MRD IDNP0329767
Secondary Accession NumbersNone
Natural Product Identification
Common Name(7s,12ar)-2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium
Description(7S,12aR)-2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. (7s,12ar)-2,9,10-trihydroxy-3-methoxy-7-methyl-5h,6h,12h,12ah-indolo[2,1-a]isoquinolin-7-ium is found in Litsea cubeba. Based on a literature review very few articles have been published on (7S,12aR)-2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H20NO4
Average Mass314.3600 Da
Monoisotopic Mass314.13868 Da
IUPAC Name(7S,12aR)-2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium
Traditional Name(7S,12aR)-2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1O)[C@H]1CC3=CC(O)=C(O)C=C3[N@@+]1(C)CC2
InChI Identifier
InChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1/t14-,19-/m1/s1
InChI KeyHVZWFRMKXRRMBK-AUUYWEPGSA-O
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
Litsea cubebaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
  • Indole or derivatives
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Alkyl aryl ether
  • Benzenoid
  • Quaternary ammonium salt
  • Azacycle
  • Polyol
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP-1.2ChemAxon
pKa (Strongest Acidic)8.67ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity98.99 m³·mol⁻¹ChemAxon
Polarizability34.23 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163188205
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]