Showing Compound 2',4',5,7,8-Pentahydroxyisoflavone (FDB011287)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:34 UTC

Update date

2019-11-26 03:04:46 UTC

Primary ID

FDB011287

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2',4',5,7,8-Pentahydroxyisoflavone

Description

2',4',5,7,8-Pentahydroxyisoflavone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 2',4',5,7,8-pentahydroxyisoflavone is considered to be a flavonoid. 2',4',5,7,8-Pentahydroxyisoflavone has been detected, but not quantified in, lima beans (Phaseolus lunatus) and pulses. This could make 2',4',5,7,8-pentahydroxyisoflavone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',4',5,7,8-Pentahydroxyisoflavone.

CAS Number

104363-16-8

Structure

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

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.26	ALOGPS
logP	2.47	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.64 m³·mol⁻¹	ChemAxon
Polarizability	28.31 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

C15H10O7

IUPAC name

3-(2,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one

InChI Identifier

InChI=1S/C15H10O7/c16-6-1-2-7(9(17)3-6)8-5-22-15-12(13(8)20)10(18)4-11(19)14(15)21/h1-5,16-19,21H

InChI Key

LOLNVJIGYUJCIY-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2O)C1=O

Average Molecular Weight

302.2357

Monoisotopic Molecular Weight

302.042652674

Classification

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050441 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Fabaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 59.61%; H 3.33%; O 37.06%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2',4',5,7,8-Pentahydroxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-0391000000-79558617171893916105	Spectrum
Predicted GC-MS	2',4',5,7,8-Pentahydroxyisoflavone, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-1302479000-19a9f0fdca5ad95ebd14	Spectrum
Predicted GC-MS	2',4',5,7,8-Pentahydroxyisoflavone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2',4',5,7,8-Pentahydroxyisoflavone, 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	splash10-0udi-0119000000-ac35353bff606c8fc17f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0359000000-f7b58626fc2880fd7447	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00p3-2960000000-5284bd33e7c3d35938b2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-ab19aa28ef3cfccb8f15	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0639000000-6abbdd6758b529b9839e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-5920000000-7c042ee8bf154c8406b8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-a6daf5f2fb0ddb49acfd	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0029000000-375ed9f9494ad0fbebe5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-0390000000-435631bb79cc106133d7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-553295fb721967da3c60	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0079000000-31211c9916043d3444db	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-1090000000-0b38141e1935fb743e19	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24842899

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

44257373

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33264

CRC / DFC (Dictionary of Food Compounds) ID

GMP57-K:GMP57-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00009867

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 2',4',5,7,8-Pentahydroxyisoflavone (FDB011287)

Structure for FDB011287 (2',4',5,7,8-Pentahydroxyisoflavone)