Isopiperolein B (CHEM028074)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:12:08 UTC
Update Date2016-11-09 01:18:36 UTC
Accession NumberCHEM028074
Identification
Common NameIsopiperolein B
ClassSmall Molecule
DescriptionIsopiperolein B is found in herbs and spices. Isopiperolein B is an alkaloid from the berries of Piper nigrum (pepper).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-[10-(1,3-Benzodioxol-5-yl)-1-oxo-9-decenyl]pyrrolidineHMDB
10-(3,4-Methylenedioxyphenyl)-9-decenoic acid pyrrolidideHMDB
1-((9E)-10-(3,4-Methylenedioxyphenyl)-9-decenoyl)pyrrolidineMeSH
Chemical FormulaC21H29NO3
Average Molecular Mass343.460 g/mol
Monoisotopic Mass343.215 g/mol
CAS Registry NumberNot Available
IUPAC Name(9E)-10-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)dec-9-en-1-one
Traditional Name(9E)-10-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)dec-9-en-1-one
SMILESO=C(CCCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCC1
InChI IdentifierInChI=1S/C21H29NO3/c23-21(22-14-8-9-15-22)11-7-5-3-1-2-4-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
InChI KeyHRMXETZEKQCWBC-UXBLZVDNSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • N-acylpyrrolidine
  • Styrene
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0045 g/LALOGPS
logP5.12ALOGPS
logP4.56ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)0.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity100.21 m³·mol⁻¹ChemAxon
Polarizability40.94 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ea-5940000000-a194917d2fb0aa7ca448Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3129000000-e481d70ae396b37465a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9583000000-e4eb0a7ffa73aa9ac8a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9220000000-14fe3ed9617471858d0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-55c0c4a2af7ebd1512eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9148000000-096a1aaca2a9345b2168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-e2410baeca848634533dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0019000000-7ef0a841309642e649f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0029000000-c35548d70dbfa4e0d0b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-7349000000-566e1d0dad5061089c3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0039000000-c939147dfbcdaec01550Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9134000000-586ffdc4f1c2db429911Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9410000000-497ad63bbf31b0fbc017Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033959
FooDB IDFDB012178
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13170369
ChEBI ID70091
PubChem Compound ID16041826
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.