Showing Compound Licofuranone (FDB014217)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:09 UTC

Update date

2019-11-26 03:09:40 UTC

Primary ID

FDB014217

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Licofuranone

Description

Licofuranone belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Licofuranone has been detected, but not quantified in, several different foods, such as herbs and spices, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make licofuranone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licofuranone.

CAS Number

161099-38-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-[4,6-Dihydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl]-6-hydroxy-3(2H)-benzofuranone, 9ci	HMDB
2-[4,6-Dihydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl]-6-hydroxy-3(2H)-benzofuranone, 9CI	db_source
Licofuranone	MeSH

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.67	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.37 m³·mol⁻¹	ChemAxon
Polarizability	36.51 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

C20H20O6

IUPAC name

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

InChI Identifier

InChI=1S/C20H20O6/c1-10(2)4-6-12-14(22)9-15(23)17(19(12)25-3)20-18(24)13-7-5-11(21)8-16(13)26-20/h4-5,7-9,20-23H,6H2,1-3H3

InChI Key

WLDXQYSLYHUZTM-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1OC2=C(C=CC(O)=C2)C1=O

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

Classification

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Methoxyphenol
Coumaran
Benzofuran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Resorcinol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen 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 67.41%; H 5.66%; O 26.94%	DFC
Melting Point	Mp 162°	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	Licofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-2019000000-182212833cde72ccde3d	Spectrum
Predicted GC-MS	Licofuranone, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-1002190000-0e3bcdd0a58745f1701f	Spectrum
Predicted GC-MS	Licofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Licofuranone, 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-0019000000-2216956e6357a9f76eaa	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3439000000-7785ac2ef4e6bf52f453	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-8920000000-069bab6d4ea003723467	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-a9b0813786f439ed09d6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0129000000-5c38a564684ec965ceda	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-2922000000-e2e95bfa3bfb913db8fd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-67c8a42c087967ad4f56	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0629000000-404393dd2b1883f638a8	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-055r-2795000000-778a3ab11654bed48a30	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0109000000-0b13e3868fbde6bd2726	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0319000000-8362ec7e30554777e34b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-4449000000-daad5d19d817a323c500	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35525

CRC / DFC (Dictionary of Food Compounds) ID

JOY30-L:JOY30-L

EAFUS ID

Not Available

Dr. Duke ID

Not Available

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

Showing Compound Licofuranone (FDB014217)

Structure for FDB014217 (Licofuranone)