Record Information
Version1.0
Creation date2010-04-08 22:09:54 UTC
Update date2019-11-26 03:05:44 UTC
Primary IDFDB011922
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCyperine
DescriptionCyperine belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Cyperine has been detected, but not quantified in, root vegetables. This could make cyperine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyperine.
CAS Number33716-82-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP3.17ALOGPS
logP3.74ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.45ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity72.81 m³·mol⁻¹ChemAxon
Polarizability27.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H16O4
IUPAC name2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol
InChI IdentifierInChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3
InChI KeyKXXZLMLLYMPYJE-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(O)=C(OC2=CC(C)=CC(O)=C2)C(C)=C1
Average Molecular Weight260.2851
Monoisotopic Molecular Weight260.104859
Classification
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • M-cresol
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCyperine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06yk-0790000000-cd0ddee92673e247dc4dSpectrum
Predicted GC-MSCyperine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0019-2429000000-5f84fce757d927d24623Spectrum
Predicted GC-MSCyperine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-a5ebd52d0b76a952a49b2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0090000000-596c59f7f394b61ed8452016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9440000000-7246c5e54db6a42a065a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-ad09c26b0d71c125ab182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-53eb8089103ce0bf58432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c00-9830000000-804f793558ad9cdf1f482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0590000000-617994041422e09fc0db2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053j-9800000000-cd898f8845830ad9b2b12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-2e06a97f084fd6579ee12021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-a41e3e1488e3ddd31e802021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-9640000000-7f688f58441a5321a0292021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fv-9600000000-606fa4850fbf7c475d6e2021-09-25View Spectrum
NMRNot Available
ChemSpider ID158419
ChEMBL IDCHEMBL487020
KEGG Compound IDC09923
Pubchem Compound ID182142
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33771
CRC / DFC (Dictionary of Food Compounds) IDHBT66-S:HBT66-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00002985
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
Showing 0 to 0 of 0 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference