ChemFOnt: Showing chemical card for 7-Methylchrysin (CFc000336036)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:56 UTC

Chemfont ID

CFc000336036

Molecule Identification

Common Name

7-Methylchrysin

Definition

7-methylchrysin, also known as 5-hydroxy-7-methoxyflavone or techtochrysin, is a member of the class of compounds known as 7-o-methylated flavonoids. 7-o-methylated flavonoids are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 7-methylchrysin is considered to be a flavonoid lipid molecule. 7-methylchrysin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-methylchrysin can be found in pine nut, prunus (cherry, plum), sour cherry, and sweet cherry, which makes 7-methylchrysin a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Hydroxy-7-methoxyflavone	ChEBI
Techtochrysin	Kegg

Chemical Formula

C₁₆H₁₂O₄

Average Molecular Weight

268.2641

Monoisotopic Molecular Weight

268.073558872

IUPAC Name

5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one

Traditional Name

tectochrysin

CAS Registry Number

520-28-5

SMILES

COC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=CC=C1

InChI Identifier

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

InChI Key

IRZVHDLBAYNPCT-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monomethoxyflavone (CHEBI:9426 )
monohydroxyflavone (CHEBI:9426 )
flavones (C11621 )
Flavones and Flavonols (C11621 )
Flavones and Flavonols (LMPK12110190 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)

Nut

Pine nut (FooDB: FOOD00138)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.16	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.37	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	75.42 m³·mol⁻¹	ChemAxon
Polarizability	27.81 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