Posted inUncategorized

Gravacridonediol glucoside

July 21, 2017
Common Name

Gravacridonediol glucoside Description

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

MOLSDFPDBSMILESInChI

Structure for HMDB29328 (Gravacridonediol glucoside)

Synonyms

Not Available Chemical Formlia

C25H29NO10 Average Molecliar Weight

503.4985 Monoisotopic Molecliar Weight

503.179146153 IUPAC Name

5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one Traditional Name

5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one CAS Registry Number

59086-97-4 SMILES

CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3

InChI Key

JWQLKRFRUYIERF-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

  • Hexoses
  • O-glycosyl compounds
  • Hydroquinolones
  • Hydroquinolines
  • Coumarans
  • 1-hydroxy-2-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Pyridines and derivatives
  • Oxanes
  • Vinylogous amides
  • Vinylogous acids
  • Tertiary alcohols
  • Heteroaromatic compounds
  • Secondary alcohols
  • Acetals
  • Polyols
  • Azacyclic compounds
  • Oxacyclic compounds
  • Primary alcohols
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Organic oxides

    • Substituents

  • Acridone
  • Hexose monosaccharide
  • O-glycosyl compound
  • Dihydroquinolone
  • Glycosyl compound
  • Dihydroquinoline
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Oxane
  • Monosaccharide
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Tertiary alcohol
  • Secondary alcohol
  • Acetal
  • Ether
  • Oxacycle
  • Azacycle
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • 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 PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility1.7 mg/mLALOGPS logP0.14ALOGPS logP0.6ChemAxon logS-2.5ALOGPS pKa (Strongest Acidic)10.27ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area169.38 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity124.69 m3·mol-1ChemAxon Polarizability51.42 Å3ChemAxon Number of Rings5ChemAxon Bioavailability0ChemAxon 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

    FDB000389 KNApSAcK ID

    C00024262 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29328 Metagene Link

    HMDB29328 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: trans-ACPD

    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: 8564196

    Last updated on
    Posted inUncategorized

    Gravacridonediol glucoside

    July 21, 2017
    Common Name

    Gravacridonediol glucoside Description

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

    MOLSDFPDBSMILESInChI

    Structure for HMDB29328 (Gravacridonediol glucoside)

    Synonyms

    Not Available Chemical Formlia

    C25H29NO10 Average Molecliar Weight

    503.4985 Monoisotopic Molecliar Weight

    503.179146153 IUPAC Name

    5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one Traditional Name

    5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H-furo[2,3-c]acridin-6-one CAS Registry Number

    59086-97-4 SMILES

    CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O

    InChI Identifier

    InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3

    InChI Key

    JWQLKRFRUYIERF-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

  • Hexoses
  • O-glycosyl compounds
  • Hydroquinolones
  • Hydroquinolines
  • Coumarans
  • 1-hydroxy-2-unsubstituted benzenoids
  • Alkyl aryl ethers
  • Pyridines and derivatives
  • Oxanes
  • Vinylogous amides
  • Vinylogous acids
  • Tertiary alcohols
  • Heteroaromatic compounds
  • Secondary alcohols
  • Acetals
  • Polyols
  • Azacyclic compounds
  • Oxacyclic compounds
  • Primary alcohols
  • Organopnictogen compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Organic oxides

    • Substituents

  • Acridone
  • Hexose monosaccharide
  • O-glycosyl compound
  • Dihydroquinolone
  • Glycosyl compound
  • Dihydroquinoline
  • Coumaran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Oxane
  • Monosaccharide
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Tertiary alcohol
  • Secondary alcohol
  • Acetal
  • Ether
  • Oxacycle
  • Azacycle
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • 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 PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility1.7 mg/mLALOGPS logP0.14ALOGPS logP0.6ChemAxon logS-2.5ALOGPS pKa (Strongest Acidic)10.27ChemAxon pKa (Strongest Basic)-3ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count11ChemAxon Hydrogen Donor Count6ChemAxon Polar Surface Area169.38 Å2ChemAxon Rotatable Bond Count5ChemAxon Refractivity124.69 m3·mol-1ChemAxon Polarizability51.42 Å3ChemAxon Number of Rings5ChemAxon Bioavailability0ChemAxon 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

    FDB000389 KNApSAcK ID

    C00024262 Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29328 Metagene Link

    HMDB29328 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: trans-ACPD

    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: 8564196

    Last updated on