ChemFOnt: Showing chemical card for {3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000134257)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:28 UTC

Chemfont ID

CFc000134257

Molecule Identification

Common Name

{3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

Definition

{3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position. Based on a literature review very few articles have been published on {3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonate	Generator
{3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulphonate	Generator
{3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₀O₁₁S

Average Molecular Weight

468.43

Monoisotopic Molecular Weight

468.072632638

IUPAC Name

{3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

Traditional Name

{3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxochromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C(OS(O)(=O)=O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C20H20O11S/c1-20(2,26)6-5-9-12(22)7-15-16(17(9)24)13(23)8-14(30-15)10-3-4-11(21)19(18(10)25)31-32(27,28)29/h3-4,7-8,21-22,24-26H,5-6H2,1-2H3,(H,27,28,29)

InChI Key

KDYMJNZCDKEOFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

6-prenylated flavones

Alternative Parents

Substituents

6-prenylated flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Pyran
Sulfuric acid monoester
Sulfate-ester
Vinylogous acid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Tertiary alcohol
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.39	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.1 m³·mol⁻¹	ChemAxon
Polarizability	44.82 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0153849

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid (CFc000134257)

MOL for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000134257 ({3-[5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4-oxo-4H-chromen-2-yl]-2,6-dihydroxyphenyl}oxidanesulfonic acid)