Posted inUncategorized

Gravacridonediol methyl ether

July 21, 2017
Common Name

Gravacridonediol methyl ether Description

Gravacridonediol methyl ether is found in herbs and spices. Gravacridonediol methyl ether is an alkaloid from the root of Ruta graveolens (rue) Gravacridonediol methyl ether belongs to the family of Acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29327 (Gravacridonediol methyl ether)

Synonyms

Not Available Chemical Formlia

C20H21NO5 Average Molecliar Weight

355.3844 Monoisotopic Molecliar Weight

355.141972787 IUPAC Name

5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one Traditional Name

5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one CAS Registry Number

37551-76-1 SMILES

COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O

InChI Identifier

InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3

InChI Key

YYTVGIBSAJVHGD-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Kingdom

Chemical entities Super Class

Organic compounds Class

Organoheterocyclic compounds Sub Class

Quinolines and derivatives Direct Parent

Acridones Alternative Parents

  • Hydroquinolones
  • Hydroquinolines
  • Coumarans
  • 1-hydroxy-2-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Pyridines and derivatives
  • Vinylogous amides
  • Vinylogous acids
  • Tertiary alcohols
  • Heteroaromatic compounds
  • Oxacyclic compounds
  • Azacyclic compounds
  • Dialkyl ethers
  • Organonitrogen compounds
  • Organopnictogen compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Acridone
  • Dihydroquinolone
  • Dihydroquinoline
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Vinylogous amide
  • Vinylogous acid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Oxacycle
  • Azacycle
  • Dialkyl ether
  • Ether
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Alcohol
  • 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 Point219 – 221 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.3 mg/mLALOGPS logP2.28ALOGPS logP3.01ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)10.28ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area79.23 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity97.03 m3·mol-1ChemAxon Polarizability38.02 Å3ChemAxon Number of Rings4ChemAxon 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

    FDB000388 KNApSAcK ID

    Not Available Chemspider ID

    4476569 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29327 Metagene Link

    HMDB29327 METLIN ID

    Not Available PubChem Compound

    5317837 PDB ID

    Not Available ChEBI ID

    659786

    Product: SCD inhibitor 1

    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: 9225295

    Last updated on
    Posted inUncategorized

    Gravacridonediol methyl ether

    July 21, 2017
    Common Name

    Gravacridonediol methyl ether Description

    Gravacridonediol methyl ether is found in herbs and spices. Gravacridonediol methyl ether is an alkaloid from the root of Ruta graveolens (rue) Gravacridonediol methyl ether belongs to the family of Acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29327 (Gravacridonediol methyl ether)

    Synonyms

    Not Available Chemical Formlia

    C20H21NO5 Average Molecliar Weight

    355.3844 Monoisotopic Molecliar Weight

    355.141972787 IUPAC Name

    5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one Traditional Name

    5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one CAS Registry Number

    37551-76-1 SMILES

    COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O

    InChI Identifier

    InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3

    InChI Key

    YYTVGIBSAJVHGD-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Organoheterocyclic compounds Sub Class

    Quinolines and derivatives Direct Parent

    Acridones Alternative Parents

  • Hydroquinolones
  • Hydroquinolines
  • Coumarans
  • 1-hydroxy-2-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Pyridines and derivatives
  • Vinylogous amides
  • Vinylogous acids
  • Tertiary alcohols
  • Heteroaromatic compounds
  • Oxacyclic compounds
  • Azacyclic compounds
  • Dialkyl ethers
  • Organonitrogen compounds
  • Organopnictogen compounds
  • Organic oxides
  • Hydrocarbon derivatives

    • Substituents

  • Acridone
  • Dihydroquinolone
  • Dihydroquinoline
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Vinylogous amide
  • Vinylogous acid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Oxacycle
  • Azacycle
  • Dialkyl ether
  • Ether
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Alcohol
  • 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 Point219 – 221 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.3 mg/mLALOGPS logP2.28ALOGPS logP3.01ChemAxon logS-3.1ALOGPS pKa (Strongest Acidic)10.28ChemAxon pKa (Strongest Basic)-3.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count6ChemAxon Hydrogen Donor Count2ChemAxon Polar Surface Area79.23 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity97.03 m3·mol-1ChemAxon Polarizability38.02 Å3ChemAxon Number of Rings4ChemAxon 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

    FDB000388 KNApSAcK ID

    Not Available Chemspider ID

    4476569 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29327 Metagene Link

    HMDB29327 METLIN ID

    Not Available PubChem Compound

    5317837 PDB ID

    Not Available ChEBI ID

    659786

    Product: SCD inhibitor 1

    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: 9225295

    Last updated on