Showing Compound Pinostrobin chalcone (FDB011816)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:50 UTC

Update date

2019-11-26 03:05:29 UTC

Primary ID

FDB011816

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pinostrobin chalcone

Description

Pinostrobin chalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, pinostrobin chalcone is considered to be a flavonoid. Pinostrobin chalcone has been detected, but not quantified in, pulses. This could make pinostrobin chalcone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pinostrobin chalcone.

CAS Number

18956-15-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.64	ALOGPS
logP	4.43	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.3 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	2	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

C16H14O4

IUPAC name

(2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one

InChI Identifier

InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+

InChI Key

CUGDOWNTXKLQMD-BQYQJAHWSA-N

Isomeric SMILES

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

Average Molecular Weight

270.28

Monoisotopic Molecular Weight

270.089208936

Classification

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Methoxyphenol
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Aryl ketone
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120244 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Fabaceae

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 71.10%; H 5.22%; O 23.68%	DFC
Melting Point	Mp 163.5-164.5°	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	Pinostrobin chalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gbc-2980000000-b0088b14d8323029415f	Spectrum
Predicted GC-MS	Pinostrobin chalcone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0feg-6529100000-c511d13697505d76d460	Spectrum
Predicted GC-MS	Pinostrobin chalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Pinostrobin chalcone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - , positive	splash10-01b9-0920000000-0fb449162e6c4cba6d81	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 18V, positive	splash10-014i-0930000000-9566f9505c3091c384b6	2020-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT 18V, positive	splash10-0159-0900000000-b5c487c9075d0df07490	2020-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0190000000-01e3d604c006dc16a50c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0g59-0970000000-aa78dfbceee44befafff	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1910000000-ee17082ac114afafe22d	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0390000000-7160cbd1375daa367a0f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-0940000000-9ed28e7900ad7d415a9d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg1-3910000000-37e2a9bce3af4ef70d05	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0590000000-69ef44284bf5230372c7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-9fc699ec7d50503ad917	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2900000000-251353c4ac4ea424138b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-6871b36f9793cdefd019	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0960000000-58ccdc51477918296424	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9710000000-4f37c0cb8a4dd889e9cc	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4475770

ChEMBL ID

CHEMBL317221

KEGG Compound ID

Not Available

Pubchem Compound ID

5316793

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33702

CRC / DFC (Dictionary of Food Compounds) ID

BFK68-P:GZM80-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00006934

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 Pinostrobin chalcone (FDB011816)

Structure for FDB011816 (Pinostrobin chalcone)