Showing Compound Buntanine (FDB017980)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:26 UTC

Update date

2019-11-26 03:15:30 UTC

Primary ID

FDB017980

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Buntanine

Description

Buntanine belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Buntanine has been detected, but not quantified in, citrus and pummelos (Citrus maxima). This could make buntanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Buntanine.

CAS Number

119116-85-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	3.12	ALOGPS
logP	4.43	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.61 m³·mol⁻¹	ChemAxon
Polarizability	38.22 Å³	ChemAxon
Number of Rings	3	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

C20H21NO5

IUPAC name

1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-en-1-yl)-9,10-dihydroacridin-9-one

InChI Identifier

InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3

InChI Key

XUUGIWDILRFFER-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O

Average Molecular Weight

355.3844

Monoisotopic Molecular Weight

355.141972787

Classification

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Polyol
Ether
Azacycle
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acridines (CHEBI:3214 )
Acridone alkaloids (C10653 )

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 67.59%; H 5.96%; N 3.94%; O 22.51%	DFC
Melting Point	Mp 247-249°	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	Buntanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-1119000000-e159469c355c8b5dde0f	Spectrum
Predicted GC-MS	Buntanine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-1000290000-c54d256871dee8ee1c2f	Spectrum
Predicted GC-MS	Buntanine, 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	splash10-0a4i-0009000000-7ec7d77b94c948dc6248	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pvi-2019000000-9d5fd7fdabbbc5bc3ccd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-7192000000-80da254be5d7155b3a1b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-523b9c6b7fe572bf59f4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0019000000-d0a80da07ac104e972cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ac9-1195000000-ff8ca9f3a48b05baa0f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-0009000000-2d36164995185086ca18	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0019000000-6b1ae821cc9f7e231eca	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007k-0091000000-4194f920c33ba873c3a4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-67797024655abe3b88c5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0009000000-27edf5127af556bdddc9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f76-1094000000-5344b31f7d4198e5b5e1	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4445141

ChEMBL ID

Not Available

KEGG Compound ID

C10653

Pubchem Compound ID

5281838

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38590

CRC / DFC (Dictionary of Food Compounds) ID

LDJ08-K:LDJ09-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00002144

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

Pummelo	Expected but not quantified	Not Available	KNAPSACK

Showing 1 to 1 of 1 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

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Buntanine (FDB017980)

Structure for FDB017980 (Buntanine)