ChemFOnt: Showing chemical card for Tetramethylisoscutellarein (CFc000281673)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:17 UTC

Chemfont ID

CFc000281673

Molecule Identification

Common Name

Tetramethylisoscutellarein

Definition

Tetramethylisoscutellarein, also known as 5784'-tetramethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, tetramethylisoscutellarein is considered to be a flavonoid lipid molecule. Tetramethylisoscutellarein is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tetramethylisoscutellarein can be found in sweet orange, which makes tetramethylisoscutellarein a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5784'-Tetramethoxyflavone	ChEMBL
5,7,8,4'-Tetramethoxyflavone	MeSH
Tetra-O-methylscutellarein	MeSH

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Weight

342.3426

Monoisotopic Molecular Weight

342.110338308

IUPAC Name

5,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

6-demethoxytangeritin

CAS Registry Number

6601-66-7

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

InChI Identifier

InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3

InChI Key

DDGJUTBQQURRGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111369 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302157)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	3.16	ALOGPS
logP	2.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.82 m³·mol⁻¹	ChemAxon
Polarizability	35.82 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

External Links

HMDB ID

HMDB0302157

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002842

KNApSAcK ID

C00013304

Chemspider ID

547067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tetramethylisoscutellarein (CFc000281673)

MOL for CFc000281673 (Tetramethylisoscutellarein)

3D MOL for CFc000281673 (Tetramethylisoscutellarein)

3D SDF for CFc000281673 (Tetramethylisoscutellarein)

3D-SDF for CFc000281673 (Tetramethylisoscutellarein)

PDB for CFc000281673 (Tetramethylisoscutellarein)

3D PDB for CFc000281673 (Tetramethylisoscutellarein)

SMILES for CFc000281673 (Tetramethylisoscutellarein)

INCHI for CFc000281673 (Tetramethylisoscutellarein)

Structure for CFc000281673 (Tetramethylisoscutellarein)

3D Structure for CFc000281673 (Tetramethylisoscutellarein)