ChemFOnt: Showing chemical card for 7,8,2',4'-Tetrahydroxyisoflavone (CFc000333021)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:43 UTC

Chemfont ID

CFc000333021

Molecule Identification

Common Name

7,8,2',4'-Tetrahydroxyisoflavone

Definition

7,8,2',4'-Tetrahydroxyisoflavone is a member of the class of compounds known as isoflavones. Isoflavones are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, 7,8,2',4'-Tetrahydroxyisoflavone is considered to be a flavonoid lipid molecule. 7,8,2',4'-Tetrahydroxyisoflavone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7,8,2',4'-Tetrahydroxyisoflavone can be found in lima bean, which makes 7,8,2',4'-Tetrahydroxyisoflavone a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₀O₆

Average Molecular Weight

286.2363

Monoisotopic Molecular Weight

286.047738052

IUPAC Name

3-(2,4-dihydroxyphenyl)-7,8-dihydroxy-4H-chromen-4-one

Traditional Name

3-(2,4-dihydroxyphenyl)-7,8-dihydroxychromen-4-one

CAS Registry Number

14756-61-7

SMILES

OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O

InChI Identifier

InChI=1S/C15H10O6/c16-7-1-2-8(12(18)5-7)10-6-21-15-9(13(10)19)3-4-11(17)14(15)20/h1-6,16-18,20H

InChI Key

MMEMQPVSEZVECO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Hydroxyisoflavonoid
Isoflavone
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050149 )

Functional Ontology

Not Available

Endogenous (FooDB: )

Plant

Plant (FooDB: )

Lima bean (FooDB: FOOD00133)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.12	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.66 m³·mol⁻¹	ChemAxon
Polarizability	27.47 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

HMDB0134022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001652

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

5378260

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7,8,2',4'-Tetrahydroxyisoflavone (CFc000333021)

MOL for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

3D MOL for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

3D SDF for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

3D-SDF for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

PDB for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

3D PDB for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

SMILES for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

INCHI for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

Structure for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)

3D Structure for CFc000333021 (7,8,2',4'-Tetrahydroxyisoflavone)