Posted inUncategorized

Clusin

July 21, 2017
Common Name

Clusin Description

Clusin is found in herbs and spices. Clusin is a constituent of Piper cubeba (cubeb pepper).Clusin belongs to the family of Dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Structure

MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

Structure for HMDB29542 (Clusin)

Synonyms

Value Source 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9ciHMDB 9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignanHMDB

Chemical Formlia

C22H26O7 Average Molecliar Weight

402.4376 Monoisotopic Molecliar Weight

402.167853186 IUPAC Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol Traditional Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CAS Registry Number

86992-94-1 SMILES

COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3

InChI Key

SOCNBZCAGNYAED-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of chemical entities known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Kingdom

Chemical entities Super Class

Organic compounds Class

Lignans, neolignans and related compounds Sub Class

Furanoid lignans Direct Parent

Dibenzylbutyrolactols Alternative Parents

  • Benzodioxoles
  • Phenoxy compounds
  • Methoxybenzenes
  • Anisoles
  • Alkyl aryl ethers
  • Tetrahydrofurans
  • Hemiacetals
  • Oxacyclic compounds
  • Acetals
  • Hydrocarbon derivatives

    • Substituents

  • Dibenzylbutyrolactol
  • Benzodioxole
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Tetrahydrofuran
  • Hemiacetal
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.011 mg/mLALOGPS logP2.41ALOGPS logP3.09ChemAxon logS-4.6ALOGPS pKa (Strongest Acidic)12.17ChemAxon pKa (Strongest Basic)-4ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area75.61 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity105.13 m3·mol-1ChemAxon Polarizability41.79 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

    FDB000685 KNApSAcK ID

    Not Available Chemspider ID

    24696624 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29542 Metagene Link

    HMDB29542 METLIN ID

    Not Available PubChem Compound

    44575537 PDB ID

    Not Available ChEBI ID

    582747

    Product: Sitravatinib

    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: 19204094

    Last updated on
    Posted inUncategorized

    Clusin

    July 21, 2017
    Common Name

    Clusin Description

    Clusin is found in herbs and spices. Clusin is a constituent of Piper cubeba (cubeb pepper).Clusin belongs to the family of Dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Structure

    MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

    Structure for HMDB29542 (Clusin)

    Synonyms

    Value Source 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9ciHMDB 9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignanHMDB

    Chemical Formlia

    C22H26O7 Average Molecliar Weight

    402.4376 Monoisotopic Molecliar Weight

    402.167853186 IUPAC Name

    4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol Traditional Name

    4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CAS Registry Number

    86992-94-1 SMILES

    COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC

    InChI Identifier

    InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3

    InChI Key

    SOCNBZCAGNYAED-UHFFFAOYSA-N Chemical Taxonomy Description

    This compound belongs to the class of chemical entities known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. Kingdom

    Chemical entities Super Class

    Organic compounds Class

    Lignans, neolignans and related compounds Sub Class

    Furanoid lignans Direct Parent

    Dibenzylbutyrolactols Alternative Parents

  • Benzodioxoles
  • Phenoxy compounds
  • Methoxybenzenes
  • Anisoles
  • Alkyl aryl ethers
  • Tetrahydrofurans
  • Hemiacetals
  • Oxacyclic compounds
  • Acetals
  • Hydrocarbon derivatives

    • Substituents

  • Dibenzylbutyrolactol
  • Benzodioxole
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Tetrahydrofuran
  • Hemiacetal
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.011 mg/mLALOGPS logP2.41ALOGPS logP3.09ChemAxon logS-4.6ALOGPS pKa (Strongest Acidic)12.17ChemAxon pKa (Strongest Basic)-4ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count7ChemAxon Hydrogen Donor Count1ChemAxon Polar Surface Area75.61 Å2ChemAxon Rotatable Bond Count7ChemAxon Refractivity105.13 m3·mol-1ChemAxon Polarizability41.79 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

    FDB000685 KNApSAcK ID

    Not Available Chemspider ID

    24696624 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB29542 Metagene Link

    HMDB29542 METLIN ID

    Not Available PubChem Compound

    44575537 PDB ID

    Not Available ChEBI ID

    582747

    Product: Sitravatinib

    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: 19204094

    Last updated on