ContaminantDB: 4'-Methylgenkwanin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 22:52:25 UTC

Update Date

2016-11-09 01:18:14 UTC

Accession Number

CHEM026237

Identification

Common Name

4'-Methylgenkwanin

Class

Small Molecule

Description

A dimethoxyflavone that is the 7,4'-dimethyl ether derivative of apigenin.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4',7-Dimethylapigenin	ChEBI
4,7-Dimethoxy-5-hydroxyflavone	ChEBI
Apigenin dimethylether	ChEBI
Genkwanin 4'-methyl ether	ChEBI
5-Hydroxy-4',7-dimethoxyflavone	MeSH
5-Hydroxy-7,4'-dimethoxyflavone	MeSH
4',7-Di-O-methylapigenin	HMDB
4'-Methoxytectochrysin	HMDB
4’,7-Di-O-methylapigenin	HMDB
4’,7-Dimethylapigenin	HMDB
4’-Methoxytectochrysin	HMDB
5-Hydroxy-4’,7-dimethoxyflavone	HMDB
5-Hydroxy-7,4’-dimethoxyflavone	HMDB
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one	HMDB
7,4'-Di-O-methylapigenin	HMDB
7,4'-Dimethylapigenin	HMDB
7,4’-Di-O-methylapigenin	HMDB
7,4’-Dimethylapigenin	HMDB
7-Methylacacetin	HMDB
7-O-Methylacacetin	HMDB
Acacetin 7-methyl ether	HMDB
Apigenin 4',7-dimethyl ether	HMDB
Apigenin 4’,7-dimethyl ether	HMDB
Apigenin 7,4'-dimethyl ether	HMDB
Apigenin 7,4’-dimethyl ether	HMDB
Apigenin dimethyl ether	HMDB
Apigenin-7,4'-dimethyl ether	HMDB
Apigenin-7,4-dimethyl ether	HMDB
Apigenin-7,4’-dimethyl ether	HMDB
Genkwanin 4’-methyl ether	HMDB

Chemical Formula

C₁₇H₁₄O₅

Average Molecular Mass

298.290 g/mol

Monoisotopic Mass

298.084 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

apigenin 7,4'-dimethyl ether

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C=C2O

InChI Identifier

InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3

InChI Key

LZERJKGWTQYMBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monohydroxyflavone (CHEBI:2769 )
dimethoxyflavone (CHEBI:2769 )
flavones (C10019 )
Flavones and Flavonols (LMPK12111029 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.88 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00si-0790000000-bd5b3843125e40a143da	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-2459000000-ab74840dd7d8ee043c52	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 20V, positive	splash10-03di-3690000000-4764ac85618acb2e6dcb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 26V, positive	splash10-03di-5980000000-d67004b65dafdfd1b6ec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 38V, positive	splash10-03di-8930000000-69b05c792645da205284	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap 35V, positive	splash10-014i-0090000000-31905100020e204cfbd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-0002-0190000000-51c3a2cd27243fcd52e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-0002-0190000000-59de73307165880c28c3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-0a4i-0390000000-aba8401985ee8be94eb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 20V, negative	splash10-0a4i-9650000000-a17b4f1dd802988b8453	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 26V, negative	splash10-0a4i-9520000000-945a58d71564f417fde9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 38V, negative	splash10-0a4i-9400000000-92426cec6e8038bc23f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap 35V, negative	splash10-001i-0090000000-5321255bfdca6b009dbb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0390000000-aba8401985ee8be94eb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0190000000-59de73307165880c28c3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0190000000-51c3a2cd27243fcd52e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-df9e2dedfcc65ff615c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-17cde1130baadb70ca32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-1590000000-36d9b40330d2572d1cf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-8434d9ea510be9e6d485	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-b3b12cac0c9a30d4ea2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2490000000-cca0a57a4535862d07b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-9b410a4cce68ead03b3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-68753556a141556a2a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-0190000000-9d70b6793d7f8baa743a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-bfe4eca51ec0a2a32edf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f7k-0090000000-f39510fa2043ee1bb0fc	Spectrum