ChemFOnt: Showing chemical card for 3',4',7-Trihydroxyflavone (CFc000335584)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:13 UTC

Chemfont ID

CFc000335584

Molecule Identification

Common Name

3',4',7-Trihydroxyflavone

Definition

3',4',7-Trihydroxyflavone is a member of the class of compounds known as flavones. Flavones are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Thus, 3',4',7-trihydroxyflavone is considered to be a flavonoid lipid molecule. 3',4',7-Trihydroxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3',4',7-Trihydroxyflavone can be found in alfalfa, broad bean, and fenugreek, which makes 3',4',7-trihydroxyflavone a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3'4'7-Trihydroxyflavon	HMDB
73'4'-Trihydroxyflavone	HMDB
3'4'7-Trihydroxyflavone	HMDB
3',4',7-Trihydroxyflavone	MeSH

Chemical Formula

C₁₅H₁₀O₅

Average Molecular Weight

270.2369

Monoisotopic Molecular Weight

270.05282343

IUPAC Name

2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one

CAS Registry Number

2150-11-0

SMILES

OC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H

InChI Key

PVFGJHYLIHMCQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12110042 )

Functional Ontology

Not Available

Endogenous (FooDB: )

Plant

Plant (FooDB: )

Alfalfa (FooDB: FOOD00286)
Fenugreek (FooDB: FOOD00186)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.07	ALOGPS
logP	2.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.5	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.91 m³·mol⁻¹	ChemAxon
Polarizability	26.82 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

HMDB0133311

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012021

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5322065

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3',4',7-Trihydroxyflavone (CFc000335584)

MOL for CFc000335584 (3',4',7-Trihydroxyflavone)

3D MOL for CFc000335584 (3',4',7-Trihydroxyflavone)

3D SDF for CFc000335584 (3',4',7-Trihydroxyflavone)

3D-SDF for CFc000335584 (3',4',7-Trihydroxyflavone)

PDB for CFc000335584 (3',4',7-Trihydroxyflavone)

3D PDB for CFc000335584 (3',4',7-Trihydroxyflavone)

SMILES for CFc000335584 (3',4',7-Trihydroxyflavone)

INCHI for CFc000335584 (3',4',7-Trihydroxyflavone)

Structure for CFc000335584 (3',4',7-Trihydroxyflavone)

3D Structure for CFc000335584 (3',4',7-Trihydroxyflavone)