Solacauline

Common Name

Solacaliine Description

Solacaliine is found in alcoholic beverages. Solacaliine is an alkaloid from potato species Solanum acalie, Solanum punae and Solanum schreiteri (Solanaceae) Solacaliine belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB29373 (Solacaliine)

Synonyms

Not Available Chemical Formlia

C43H69NO14 Average Molecliar Weight

824.0063 Monoisotopic Molecliar Weight

823.471805921 IUPAC Name

2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

Not Available SMILES

CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3

InChI Key

WNUZFFNCQHQMDD-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Kingdom

Chemical entities Super Class

Organic compounds Class

Lipids and lipid-like moleclies Sub Class

Steroids and steroid derivatives Direct Parent

Steroidal saponins Alternative Parents

  • Solanidines and derivatives
  • Oligosaccharides
  • Azasteroids and derivatives
  • Delta-5-steroids
  • O-glycosyl compounds
  • Indolizidines
  • Alkaloids and derivatives
  • Piperidines
  • Oxanes
  • N-alkylpyrrolidines
  • Trialkylamines
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Azacyclic compounds
  • Organopnictogen compounds
  • Hydrocarbon derivatives
  • Primary alcohols
  • Substituents

  • Steroidal saponin
  • Solanidane skeleton
  • Oligosaccharide
  • Steroidal alkaloid
  • Azasteroid
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Indolizidine
  • Alkaloid or derivatives
  • Oxane
  • N-alkylpyrrolidine
  • Piperidine
  • Pyrrolidine
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Acetal
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Primary alcohol
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
  • Molecliar Framework

    Aliphatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point260 – 265 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.34 mg/mLALOGPS logP1.35ALOGPS logP-0.34ChemAxon logS-3.4ALOGPS pKa (Strongest Acidic)12.12ChemAxon pKa (Strongest Basic)11.7ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count15ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area220.46 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity206.17 m3·mol-1ChemAxon Polarizability92.63 Å3ChemAxon Number of Rings9ChemAxon 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
  • Membrane
  • 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

    FDB000443 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29373 Metagene Link

    HMDB29373 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Eleclazine (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: 18655798

    Solacauline

    Common Name

    Solacaliine Description

    Solacaliine is found in alcoholic beverages. Solacaliine is an alkaloid from potato species Solanum acalie, Solanum punae and Solanum schreiteri (Solanaceae) Solacaliine belongs to the family of Triterpene Glycosides. These are triterpenes in which an isoprene unit is glycosylated. Structure

    MOLSDFPDBSMILESInChI

    Structure for HMDB29373 (Solacaliine)

    Synonyms

    Not Available Chemical Formlia

    C43H69NO14 Average Molecliar Weight

    824.0063 Monoisotopic Molecliar Weight

    823.471805921 IUPAC Name

    2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol Traditional Name

    2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CAS Registry Number

    Not Available SMILES

    CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

    InChI Identifier

    InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3

    InChI Key

    WNUZFFNCQHQMDD-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Lipids and lipid-like moleclies Sub Class

    Steroids and steroid derivatives Direct Parent

    Steroidal saponins Alternative Parents

  • Solanidines and derivatives
  • Oligosaccharides
  • Azasteroids and derivatives
  • Delta-5-steroids
  • O-glycosyl compounds
  • Indolizidines
  • Alkaloids and derivatives
  • Piperidines
  • Oxanes
  • N-alkylpyrrolidines
  • Trialkylamines
  • Secondary alcohols
  • Polyols
  • Oxacyclic compounds
  • Acetals
  • Azacyclic compounds
  • Organopnictogen compounds
  • Hydrocarbon derivatives
  • Primary alcohols
  • Substituents

  • Steroidal saponin
  • Solanidane skeleton
  • Oligosaccharide
  • Steroidal alkaloid
  • Azasteroid
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Indolizidine
  • Alkaloid or derivatives
  • Oxane
  • N-alkylpyrrolidine
  • Piperidine
  • Pyrrolidine
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Acetal
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Primary alcohol
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
  • Molecliar Framework

    Aliphatic heteropolycyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous
  • Food
  • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability
  • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers
  • Cellliar locations

  • Cytoplasm
  • Extracellliar
  • Membrane
  • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point260 – 265 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.34 mg/mLALOGPS logP1.35ALOGPS logP-0.34ChemAxon logS-3.4ALOGPS pKa (Strongest Acidic)12.12ChemAxon pKa (Strongest Basic)11.7ChemAxon Physiological Charge1ChemAxon Hydrogen Acceptor Count15ChemAxon Hydrogen Donor Count8ChemAxon Polar Surface Area220.46 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity206.17 m3·mol-1ChemAxon Polarizability92.63 Å3ChemAxon Number of Rings9ChemAxon 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
  • Membrane
  • 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

    FDB000443 KNApSAcK ID

    Not Available Chemspider ID

    Not Available KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29373 Metagene Link

    HMDB29373 METLIN ID

    Not Available PubChem Compound

    Not Available PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Eleclazine (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: 18655798