Showing Compound Floribundine (FDB002150)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:15 UTC

Update date

2020-02-24 19:10:26 UTC

Primary ID

FDB002150

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Floribundine

Description

Floribundine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Floribundine has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), coffee and coffee products, red tea, green tea, and arabica coffees (Coffea arabica). This could make floribundine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Floribundine.

CAS Number

3153-55-7

Structure

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

Synonyms

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Synonym	Source
(-)-N-Methylasimilobine	HMDB
(-)-Nornuciferine	HMDB
1-Methoxy-6a-beta-aporphin-2-ol	HMDB
2-Hydroxy-1-methoxyaporphine	HMDB
6a-beta-Aporphin-2-ol, 1-methoxy-	biospider
Asimilobine, n-methyl-	biospider
Floribundine	db_source
N-Methyl-asimilobine	HMDB
N-Methylasimilobine	HMDB
O-Nornuciferine	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.87	ALOGPS
logP	3.24	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	10.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.47 m³·mol⁻¹	ChemAxon
Polarizability	31.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H19NO2

IUPAC name

16-methoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol

InChI Identifier

InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3

InChI Key

AKXOIHNFHOEPHN-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=C2CCN(C)C3CC4=CC=CC=C4C1=C23

Average Molecular Weight

281.349

Monoisotopic Molecular Weight

281.141578857

Classification

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
2-naphthol
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Coffea

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 76.84%; H 6.81%; N 4.98%; O 11.37%	DFC
Melting Point	Mp 195-196°	DFC
Optical Rotation	[a]20D -220 (c, 0.40 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Floribundine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014r-0190000000-20bed70e959559c390af	Spectrum
Predicted GC-MS	Floribundine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-2069000000-51e328f34b3c0e3ddc18	Spectrum
Predicted GC-MS	Floribundine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Floribundine, 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	splash10-001i-0090000000-3a504e770e4ea492389a	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-a57a24d36b80b8a0c495	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-2490000000-c98c65d932127cd8c5b3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-f66a3af6dba71ee6c2f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-47e5b6f6b89143f4e7fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gl-1090000000-4f8f5185a4034c2be047	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-05f98fdd0e260ad54083	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-72c6c81920a1897516b0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0090000000-6cc04a7036ccf3d01639	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-c1fc6cb60e21aea0e16a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-793d4982152e5aba68b8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hgc-0390000000-c5e4165f365da7c522d2	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4477800

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5319512

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30312

CRC / DFC (Dictionary of Food Compounds) ID

CDV10-S:CGD79-C

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00025991

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

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

Showing Compound Floribundine (FDB002150)

Structure for FDB002150 (Floribundine)