Showing Compound Isoformononetin (FDB012228)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:03 UTC

Update date

2019-11-26 03:06:26 UTC

Primary ID

FDB012228

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isoformononetin

Description

Isoformononetin belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, isoformononetin is considered to be a flavonoid. Isoformononetin has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make isoformononetin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isoformononetin.

CAS Number

486-63-5

Structure

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

Synonyms

Synonym	Source
4'-Hydroxy-7-methoxyisoflavone	ChEBI
7-O-Methyldaidzein	ChEBI

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.53	ALOGPS
logP	2.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.18 m³·mol⁻¹	ChemAxon
Polarizability	27.89 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

C16H12O4

IUPAC name

3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

InChI Identifier

InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3

InChI Key

LNIQZRIHAMVRJA-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

Average Molecular Weight

268.2641

Monoisotopic Molecular Weight

268.073558872

Classification

Description

Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

7-o-methylisoflavone
Isoflavone
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavone (CHEBI:29608 )
methoxyisoflavone (CHEBI:29608 )
isoflavones (C12125 )
Isoflavonoids (C12125 )
Isoflavonoids (LMPK12050039 )
a small molecule (CPD-3343 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 71.64%; H 4.51%; O 23.86%	DFC
Melting Point	Mp 218-220°	DFC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Isoformononetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ku-0590000000-8943acc79b51c379ae52	Spectrum
Predicted GC-MS	Isoformononetin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00g1-3897000000-5d8baf291909476a703f	Spectrum
Predicted GC-MS	Isoformononetin, 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	splash10-014i-0090000000-93ea0ff4edcf015827a6	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-917f82cee237a0ffb938	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wmr-4890000000-f399232f207fd2f68655	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-7db2de417f2af41f939e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-9b1e14feba0894a02c79	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-4890000000-280dfafc8254994f10dc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-40ddcbafe3b3d6485788	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-2501b4d31d98c3b83c0a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0910-0590000000-e9ab86e92f02a4ad9ce9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-30b0502b3411ee2af0fa	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-30b0502b3411ee2af0fa	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07g0-1590000000-421e5ac2a020e966e28f	2021-09-25	View Spectrum