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Piperundecalidine

July 21, 2017
Common Name

Piperundecalidine Description

Piperundecalidine is found in herbs and spices. Piperundecalidine is an alkaloid from the fruits of Piper longum (long pepper) Piperundecalidine belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB30240 (Piperundecalidine)

Synonyms

Value Source 1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine, 9ciHMDB 11-(3,4-Methylenedioxyphenyl)-2,4,10-undecatrienoic acid piperidideHMDB

Chemical Formlia

C23H29NO3 Average Molecliar Weight

367.4813 Monoisotopic Molecliar Weight

367.214743799 IUPAC Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one Traditional Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one CAS Registry Number

88660-11-1 SMILES

O=C(C=CC=CCCCCC=CC1=CC2=C(OCO2)C=C1)N1CCCCC1

InChI Identifier

InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+

InChI Key

BADLEYLQAILHPV-AZMZBSBOSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Kingdom

Organic compounds Super Class

Organoheterocyclic compounds Class

Benzodioxoles Sub Class

Not Available Direct Parent

Benzodioxoles Alternative Parents

  • N-acylpiperidines
  • Styrenes
  • Tertiary carboxylic acid amides
  • Tertiary amines
  • Oxacyclic compounds
  • Azacyclic compounds
  • Acetals
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • N-acyl-piperidine
  • Benzodioxole
  • Styrene
  • Benzenoid
  • Piperidine
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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

  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting Point64.5 – 65.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.000505 mg/mLALOGPS logP5.92ALOGPS logP5.08ChemAxon logS-5.9ALOGPS pKa (Strongest Basic)2.37ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count3ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area38.77 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity111.63 m3·mol-1ChemAxon Polarizability44.35 Å3ChemAxon Number of Rings3ChemAxon 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

  • 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

    FDB002063 KNApSAcK ID

    Not Available Chemspider ID

    23321098 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB30240 Metagene Link

    HMDB30240 METLIN ID

    Not Available PubChem Compound

    44453654 PDB ID

    Not Available ChEBI ID

    534775

    Product: Dienestrol

    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: 22972919

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