O-Methylcorypalline

Common Name

O-Methylcorypalline Description

O-Methylcorypalline is found in coffee and coffee products. O-Methylcorypalline is an alkaloid from Nelumbo nucifera (East Indian lotus) O-Methylcorypalline belongs to the family of Isoquinolines. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29370 (O-Methylcorypalline)

Synonyms

Value Source 1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methyl-isoquinolineHMDB 1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methylisoquinolineHMDB 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolineHMDB N-Methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolineHMDB N-Methyl-corypallineHMDB N-MethylheliamineHMDB

Chemical Formlia

C12H17NO2 Average Molecliar Weight

207.2689 Monoisotopic Molecliar Weight

207.125928793 IUPAC Name

6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline Traditional Name

6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CAS Registry Number

16620-96-5 SMILES

COC1=CC2=C(CN(C)CC2)C=C1OC

InChI Identifier

InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3

InChI Key

TXPPKWZEHFNZOE-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Tetrahydroisoquinolines Direct Parent

Tetrahydroisoquinolines Alternative Parents

  • Anisoles
  • Aralkylamines
  • Alkyl aryl ethers
  • Trialkylamines
  • Azacyclic compounds
  • Organopnictogen compounds
  • Hydrocarbon derivatives
  • Substituents

  • Tetrahydroisoquinoline
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
  • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point82 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility2.19 mg/mLALOGPS logP1.62ALOGPS logP1.64ChemAxon logS-2ALOGPS pKa (Strongest Basic)9.03ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area21.7 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity60.84 m3·mol-1ChemAxon Polarizability23.69 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000439 KNApSAcK ID

    C00027451 Chemspider ID

    25766 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29370 Metagene Link

    HMDB29370 METLIN ID

    Not Available PubChem Compound

    27694 PDB ID

    Not Available ChEBI ID

    769975

    Product: Ruboxistaurin (hydrochloride)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 18201064

    O-Methylcorypalline

    Common Name

    O-Methylcorypalline Description

    O-Methylcorypalline is found in coffee and coffee products. O-Methylcorypalline is an alkaloid from Nelumbo nucifera (East Indian lotus) O-Methylcorypalline belongs to the family of Isoquinolines. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29370 (O-Methylcorypalline)

    Synonyms

    Value Source 1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methyl-isoquinolineHMDB 1,2,3,4-tetrahydro-6,7-Dimethoxy-2-methylisoquinolineHMDB 6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolineHMDB N-Methyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolineHMDB N-Methyl-corypallineHMDB N-MethylheliamineHMDB

    Chemical Formlia

    C12H17NO2 Average Molecliar Weight

    207.2689 Monoisotopic Molecliar Weight

    207.125928793 IUPAC Name

    6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline Traditional Name

    6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CAS Registry Number

    16620-96-5 SMILES

    COC1=CC2=C(CN(C)CC2)C=C1OC

    InChI Identifier

    InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3

    InChI Key

    TXPPKWZEHFNZOE-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organoheterocyclic compounds Sub Class

    Tetrahydroisoquinolines Direct Parent

    Tetrahydroisoquinolines Alternative Parents

  • Anisoles
  • Aralkylamines
  • Alkyl aryl ethers
  • Trialkylamines
  • Azacyclic compounds
  • Organopnictogen compounds
  • Hydrocarbon derivatives
  • Substituents

  • Tetrahydroisoquinoline
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Ether
  • Azacycle
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
  • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

    Not Available Application

  • Nutrient
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point82 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility2.19 mg/mLALOGPS logP1.62ALOGPS logP1.64ChemAxon logS-2ALOGPS pKa (Strongest Basic)9.03ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area21.7 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity60.84 m3·mol-1ChemAxon Polarizability23.69 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Cytoplasm
  • Extracellliar
  • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB000439 KNApSAcK ID

    C00027451 Chemspider ID

    25766 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29370 Metagene Link

    HMDB29370 METLIN ID

    Not Available PubChem Compound

    27694 PDB ID

    Not Available ChEBI ID

    769975

    Product: Ruboxistaurin (hydrochloride)

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

    PMID: 18201064