ContaminantDB: Eduline

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:24:29 UTC

Update Date

2016-11-09 01:20:59 UTC

Accession Number

CHEM033751

Identification

Common Name

Eduline

Class

Small Molecule

Description

Eduline is found in pomes. Eduline is an alkaloid from seeds of Casimiroa edulis (Mexican apple).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinone, 9ci	HMDB
O-Butyrotoluidide	HMDB
O-Butyrotoluidine	HMDB
Eduline	MeSH

Chemical Formula

C₁₇H₁₅NO₂

Average Molecular Mass

265.307 g/mol

Monoisotopic Mass

265.110 g/mol

CAS Registry Number

6878-08-6

IUPAC Name

6-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one

Traditional Name

6-methoxy-1-methyl-2-phenylquinolin-4-one

SMILES

COC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3

InChI Key

GFUAPSNFZWUMBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
2-phenylpyridine
Dihydroquinolone
Dihydroquinoline
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Azacycle
Ether
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	3.26	ALOGPS
logP	2.93	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	16.59	ChemAxon
pKa (Strongest Basic)	2.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.4 m³·mol⁻¹	ChemAxon
Polarizability	29.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe0-0290000000-1197f86d9d3c416fb11b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-29e8ed51ea85b314f951	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-69a9b3baafd172943ebd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2970000000-06c103c2686e39b3dcfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-676d8d3be034ad9c2794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-4b16fba225f1979d7859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0r30-4790000000-5c7d19d3b34b702bfbc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-f67efedff389fe87473b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-f67efedff389fe87473b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06si-0690000000-8520d7ac7c5e1fcfa233	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-4ceb63c2dd5efc77f44c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-4ceb63c2dd5efc77f44c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-1940000000-a89dc9940a584b8dad36	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0040597

FooDB ID

FDB020383

Phenol Explorer ID

Not Available

KNApSAcK ID

C00056293

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

540603

ChEBI ID

Not Available

PubChem Compound ID

622180

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

Eduline (CHEM033751)

Structure for CHEM033751: Eduline