Showing Compound Licoagrochalcone D (FDB014045)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:03 UTC

Update date

2019-11-26 03:09:27 UTC

Primary ID

FDB014045

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Licoagrochalcone D

Description

Licoagrochalcone D belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety. Thus, licoagrochalcone D is considered to be a flavonoid. Licoagrochalcone D has been detected, but not quantified in, alcoholic beverages and herbs and spices. This could make licoagrochalcone D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Licoagrochalcone D.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	3.48	ALOGPS
logP	3.38	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.11 m³·mol⁻¹	ChemAxon
Polarizability	38.96 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

C21H22O5

IUPAC name

(2E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one

InChI Identifier

InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+

InChI Key

FMKHMNBODOXQLQ-UXBLZVDNSA-N

Isomeric SMILES

COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(O2)C(C)(C)O

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

Classification

Description

Belongs to the class of organic compounds known as furanochalcones. Furanochalcones are compounds containing a furan ring fused to either ring of a chalcone moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Furanochalcones

Alternative Parents

Substituents

Furanochalcone
Retrochalcone
Coumaran
Anisole
Benzoyl
Styrene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120422 )

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 71.17%; H 6.26%; O 22.57%	DFC
Melting Point	Not Available
Optical Rotation	[a]24D -8.7 (c, 0.23 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Licoagrochalcone D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9236000000-3ef1a8bead591659b01b	Spectrum
Predicted GC-MS	Licoagrochalcone D, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-3903800000-711fa36c9a9a92e6bf9b	Spectrum
Predicted GC-MS	Licoagrochalcone D, 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	splash10-0a4r-0029000000-996b8f7d12c7307054ed	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05g0-2649000000-fdd4ee11c3f2e4b1ab60	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03k9-1950000000-413d184a10c637b73650	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0119000000-e58f5e7318ba42baf6ac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-1149000000-fa7d68995b3a17d59e23	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gbc-2693000000-6ea679d9b4b477d09692	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-66f9d50b01f2da8a6192	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-2396000000-0cac03662a95739eb876	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkc-6935000000-f64acbe8f859c1caa45a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-76b5b50d40f0609ef17e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1139000000-4109779f1d422ec02552	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-8259000000-8040f4dd2e91b9bd9253	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4477418

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5318991

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35371

CRC / DFC (Dictionary of Food Compounds) ID

JMY28-C:JMY28-C

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00014470

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 Licoagrochalcone D (FDB014045)

Structure for FDB014045 (Licoagrochalcone D)