Showing Compound Flazine methyl ether (FDB011498)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:40 UTC

Update date

2019-11-26 03:05:00 UTC

Primary ID

FDB011498

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Flazine methyl ether

Description

Flazine methyl ether, also known as proadifen or SK and F 525 a, belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Flazine methyl ether is found, on average, in the highest concentration within blackcurrants (Ribes nigrum). Flazine methyl ether has also been detected, but not quantified in, fruits. This could make flazine methyl ether a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Flazine methyl ether.

CAS Number

159898-11-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1-[5-(Methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate	Generator
2-(diethylamino)Ethyl 2,2-diphenylpentanoate	HMDB
2-(diethylamino)ethyl 2,2-diphenylpentanoate	biospider
2-(diethylamino)Ethyl 2,2-diphenylvalerate hydrochloride	HMDB
2-(Diethylamino)ethyl 2,2-diphenylvalerate hydrochloride	biospider
2-Diethylaminoethyl propyldiphenylacetate	HMDB
2-Diethylaminoethyl-2,2-diphenylvalerate	HMDB
Acetate, diethylaminoethyldiphenylpropyl	MeSH
Acetic acid, propyldiphenyl-, 2-(diethylamino)ethyl ester	HMDB
BCTB	HMDB

Showing 1 to 10 of 34 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.061 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.81	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.8 m³·mol⁻¹	ChemAxon
Polarizability	34.33 Å³	ChemAxon
Number of Rings	4	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

C18H14N2O4

IUPAC name

1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

InChI Identifier

InChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22)

InChI Key

DTVVELLZKPXBHH-UHFFFAOYSA-N

Isomeric SMILES

COCC1=CC=C(O1)C1=C2NC3=CC=CC=C3C2=CC(=N1)C(O)=O

Average Molecular Weight

322.3148

Monoisotopic Molecular Weight

322.095356946

Classification

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Indole
Indole or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzenoid
Pyridine
Heteroaromatic compound
Furan
Pyrrole
Azacycle
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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 67.08%; H 4.38%; N 8.69%; O 19.86%	DFC
Melting Point	Mp 199-200°	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	Flazine methyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ffy-1191000000-6e9180f8f8ef299e14db	Spectrum
Predicted GC-MS	Flazine methyl ether, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00b9-8039000000-0e2908375d652444c3e7	Spectrum
Predicted GC-MS	Flazine methyl ether, 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	splash10-05fr-0049000000-a0baa21fab01a433d56f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0193000000-98926adc0579c26cccd4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-2090000000-12a5b7da081d667bc5c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0049000000-bd5865221dbb1cb0ec7d	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-1094000000-680b32a2b9650aa78868	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0mlv-2090000000-3e18312aabfa3474be73	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-0093000000-85c8b5fcfa754a604b22	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0032-0090000000-ca8ec19d93778becae6f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003s-0490000000-84ddfaded7f431940ed9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0019000000-2cc40adb6ad968451ad6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0098000000-213233d9b4fce0029415	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p2-0090000000-ba31bcb2be19286b1b6e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777003

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

4910

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33457

CRC / DFC (Dictionary of Food Compounds) ID

GPW05-X:GPV47-G

EAFUS ID

Not Available

Dr. Duke ID

FLAZIN METHYL ETHER

BIGG ID

Not Available

KNApSAcK ID

Not Available

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

Processing...

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound Flazine methyl ether (FDB011498)

Structure for FDB011498 (Flazine methyl ether)