ChemFOnt: Showing chemical card for 3'-Dimethylallylkievitone (CFc000333022)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:43 UTC

Chemfont ID

CFc000333022

Molecule Identification

Common Name

3'-Dimethylallylkievitone

Definition

(±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone is a member of the class of compounds known as 8-prenylated isoflavanones. 8-prenylated isoflavanones are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Thus, (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone is considered to be a flavonoid lipid molecule (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone can be found in herbs and spices, pulses, and tea, which makes (±)-2',4',5,7-tetrahydroxy-3',8-diprenylisoflavanone a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₆

Average Molecular Weight

424.4862

Monoisotopic Molecular Weight

424.188588628

IUPAC Name

3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3'-dimethylallylkievitone

CAS Registry Number

348633-39-6

SMILES

CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O

InChI Identifier

InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3

InChI Key

FSHPJPOJLGCQOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
8-prenylated isoflavanone
Isoflavanol
Hydroxyisoflavonoid
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050490 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0031743)

Food

Pulse

Bean

Lima bean (FooDB: FOOD00133)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0061 g/L	ALOGPS
logP	4.21	ALOGPS
logP	5.88	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.14 m³·mol⁻¹	ChemAxon
Polarizability	46.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031743

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008412

KNApSAcK ID

Not Available

Chemspider ID

421865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

480785

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3'-Dimethylallylkievitone (CFc000333022)

MOL for CFc000333022 (3'-Dimethylallylkievitone)

3D MOL for CFc000333022 (3'-Dimethylallylkievitone)

3D SDF for CFc000333022 (3'-Dimethylallylkievitone)

3D-SDF for CFc000333022 (3'-Dimethylallylkievitone)

PDB for CFc000333022 (3'-Dimethylallylkievitone)

3D PDB for CFc000333022 (3'-Dimethylallylkievitone)

SMILES for CFc000333022 (3'-Dimethylallylkievitone)

INCHI for CFc000333022 (3'-Dimethylallylkievitone)

Structure for CFc000333022 (3'-Dimethylallylkievitone)

3D Structure for CFc000333022 (3'-Dimethylallylkievitone)