Showing Compound Cyperine (FDB011922)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:54 UTC

Update date

2019-11-26 03:05:44 UTC

Primary ID

FDB011922

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Cyperine

Description

Cyperine 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 Number

33716-82-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9ci	HMDB
2-(3-Hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol, 9CI	db_source
Antibiotic LL-V125a	HMDB
Cyperin	MeSH
Cyperine	db_source
LL-V125a	HMDB

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	3.17	ALOGPS
logP	3.74	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.81 m³·mol⁻¹	ChemAxon
Polarizability	27.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H16O4

IUPAC name

2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol

InChI Identifier

InChI=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 Key

KXXZLMLLYMPYJE-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC(O)=C(OC2=CC(C)=CC(O)=C2)C(C)=C1

Average Molecular Weight

260.2851

Monoisotopic Molecular Weight

260.104859

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:4041 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.22%; H 6.20%; O 24.59%	DFC
Melting Point	Mp 121.5-122.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Cyperine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06yk-0790000000-cd0ddee92673e247dc4d	Spectrum
Predicted GC-MS	Cyperine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0019-2429000000-5f84fce757d927d24623	Spectrum
Predicted GC-MS	Cyperine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-a5ebd52d0b76a952a49b	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-596c59f7f394b61ed845	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9440000000-7246c5e54db6a42a065a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-ad09c26b0d71c125ab18	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-53eb8089103ce0bf5843	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c00-9830000000-804f793558ad9cdf1f48	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0590000000-617994041422e09fc0db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053j-9800000000-cd898f8845830ad9b2b1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-2e06a97f084fd6579ee1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0290000000-a41e3e1488e3ddd31e80	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00e9-9640000000-7f688f58441a5321a029	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fv-9600000000-606fa4850fbf7c475d6e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33771

CRC / DFC (Dictionary of Food Compounds) ID

HBT66-S:HBT66-S

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00002985

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Cyperine (FDB011922)

Structure for FDB011922 (Cyperine)