Showing Compound Licofuranocoumarin (FDB015147)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:40 UTC

Update date

2019-11-26 03:11:12 UTC

Primary ID

FDB015147

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Licofuranocoumarin

Description

Licofuranocoumarin belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups. Licofuranocoumarin has been detected, but not quantified in, herbs and spices. This could make licofuranocoumarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licofuranocoumarin.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.22 m³·mol⁻¹	ChemAxon
Polarizability	39.91 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

C21H20O7

IUPAC name

6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,7H-furo[3,2-g]chromen-7-one

InChI Identifier

InChI=1S/C21H20O7/c1-21(2,25)18-8-14-16(27-18)9-17-13(19(14)26-3)7-12(20(24)28-17)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-23,25H,8H2,1-3H3

InChI Key

GAUFLNQQCSXBPK-UHFFFAOYSA-N

Isomeric SMILES

COC1=C2CC(OC2=CC2=C1C=C(C(=O)O2)C1=C(O)C=C(O)C=C1)C(C)(C)O

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

Classification

Description

Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Hydroxyisoflavonoids

Direct Parent

Hydroxyisoflavonoids

Alternative Parents

Substituents

Hydroxyisoflavonoid
Furanoisoflavonoid skeleton
Isoflav-3-enone skeleton
Furanocoumarin
Linear furanocoumarin
Psoralen
Coumarin
Benzopyran
1-benzopyran
Coumaran
Anisole
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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 65.62%; H 5.24%; O 29.14%	DFC
Melting Point	Mp 242°	DFC
Optical Rotation	[a]D -4.2 (c, 1 in EtOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Licofuranocoumarin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-8139000000-34f9d3f343b3422cfec4	Spectrum
Predicted GC-MS	Licofuranocoumarin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000l-5110090000-ed634ca902d6d97e9521	Spectrum
Predicted GC-MS	Licofuranocoumarin, 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	splash10-000i-0009000000-14ce5a3c94371377e220	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0019000000-908f850b07abf6240efb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-4179000000-20f21b1b76bdcb9ecc41	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-297dee28157aa5585d33	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05o0-0219000000-057e083eda844dfe19c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6963000000-7a7497bfd22b5f250ca4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0009000000-d07d1bbe498d0feb188e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0039000000-cf07c3b6183904e66a05	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abi-0149000000-8474b9818c07b888b297	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0009000000-699b8e8de78a8f0d7fa5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0009000000-c59b98f1ea98dfdf08c7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-2029000000-d0614a1869ed026daac5	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4477425

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5319001

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36281

CRC / DFC (Dictionary of Food Compounds) ID

JYG17-S:JYG17-S

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00018989

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 Licofuranocoumarin (FDB015147)

Structure for FDB015147 (Licofuranocoumarin)