ChemFOnt: Showing chemical card for 3,4',5,6,7,8-Hexahydroxyflavone (CFc000283333)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:30 UTC

Chemfont ID

CFc000283333

Molecule Identification

Common Name

3,4',5,6,7,8-Hexahydroxyflavone

Definition

3,4',5,6,7,8-hexahydroxyflavone is a member of the class of compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 3,4',5,6,7,8-hexahydroxyflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,4',5,6,7,8-hexahydroxyflavone can be found in almond, which makes 3,4',5,6,7,8-hexahydroxyflavone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₀O₈

Average Molecular Weight

318.2351

Monoisotopic Molecular Weight

318.037567296

IUPAC Name

3,5,6,7,8-pentahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Traditional Name

3,5,6,7,8-pentahydroxy-2-(4-hydroxyphenyl)chromen-4-one

CAS Registry Number

4431-48-5

SMILES

OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C(O)=C2O

InChI Identifier

InChI=1S/C15H10O8/c16-6-3-1-5(2-4-6)14-12(21)9(18)7-8(17)10(19)11(20)13(22)15(7)23-14/h1-4,16-17,19-22H

InChI Key

WZIBNDUAQVRELQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
8-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303817)

Food

Nut

Almond (FooDB: FOOD00148)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.84 m³·mol⁻¹	ChemAxon
Polarizability	29.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303817

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021746

KNApSAcK ID

C00005629

Chemspider ID

59696706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12133005

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4',5,6,7,8-Hexahydroxyflavone (CFc000283333)

MOL for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

3D MOL for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

3D SDF for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

3D-SDF for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

PDB for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

3D PDB for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

SMILES for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

INCHI for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

Structure for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)

3D Structure for CFc000283333 (3,4',5,6,7,8-Hexahydroxyflavone)