Showing Compound 3'-Hydroxybiochanin A (FDB002514)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:24 UTC

Update date

2020-02-24 19:10:32 UTC

Primary ID

FDB002514

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3'-Hydroxybiochanin A

Description

Pratensein belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone. Pratensein has been detected, but not quantified in, a few different foods, such as chickpeas (Cicer arietinum), peanuts (Arachis hypogaea), and pulses. This could make pratensein a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Pratensein.

CAS Number

2284-31-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
3',5,7-Trihydroxy-4'-methoxyisoflavone	ChEBI
3'-Hydroxy-biochanin a	ChEBI
3'-Hydroxybiochanin a	ChEBI
3'-Hydroxybiochanin A	manual
4'-Methoxy-3',5,7-trihydroxyisoflavone	MeSH, HMDB
4776b Compound	MeSH, HMDB
5,7,3'-Trihydroxy-4'-methoxyisoflavone	ChEBI
5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	ChEBI
Pratensein	db_source
Pratensin	manual

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	3.05	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.15 m³·mol⁻¹	ChemAxon
Polarizability	29.54 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

C16H12O6

IUPAC name

5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

InChI Identifier

InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3

InChI Key

FPIOBTBNRZPWJW-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

Average Molecular Weight

300.2629

Monoisotopic Molecular Weight

300.063388116

Classification

Description

Belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

3'-hydroxy,4'-methoxyisoflavonoids

Alternative Parents

Substituents

3'-hydroxy,4'-methoxyisoflavonoid
4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:8359 )
7-hydroxyisoflavones (CHEBI:8359 )
isoflavones (C10520 )
Isoflavonoids (C10520 )
Isoflavonoids (LMPK12050265 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Fabaceae

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 64.00%; H 4.03%; O 31.97%	DFC
Melting Point	Mp 272-273°	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	3'-Hydroxybiochanin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fl0-0392000000-b33a9f600255a7645331	Spectrum
Predicted GC-MS	3'-Hydroxybiochanin A, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-2180970000-37a9800477d82a62a0a2	Spectrum
Predicted GC-MS	3'-Hydroxybiochanin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3'-Hydroxybiochanin A, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT 21V, positive	splash10-0udr-0096000000-f8f401a8a48dd8fb870d	2020-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-IT 21V, positive	splash10-00kr-0090000000-9331cc69724483ba671c	2020-07-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0109000000-99b3ff2ff09032c77392	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0329000000-07e3785d7c0ec0e32427	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fk9-6940000000-d65be68235fd05108d60	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-9bdb9b13d7148406dc38	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0390000000-6f6b16a3d9e7b25e542d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ugi-2790000000-d080df272f8cc794ba14	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0290000000-700da632aef4c754c8f2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-fb4a565723d52a1e4624	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-185770323f5773ae368c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-0090000000-d5386a1b1f88b835a298	2021-09-23	View Spectrum