ChemFOnt: Showing chemical card for [5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid (CFc000132802)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:04:02 UTC

Chemfont ID

CFc000132802

Molecule Identification

Common Name

[5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid

Definition

[5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on [5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[5-(3,5,7-Trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonate	Generator
[5-(3,5,7-Trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulphonate	Generator
[5-(3,5,7-Trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₀O₁₅S

Average Molecular Weight

544.44

Monoisotopic Molecular Weight

544.052291118

IUPAC Name

[5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid

Traditional Name

[5-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(OS(O)(=O)=O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O15S/c22-6-13-15(25)17(27)19(29)21(35-13)34-10-2-1-7(3-11(10)36-37(30,31)32)20-18(28)16(26)14-9(24)4-8(23)5-12(14)33-20/h1-5,13,15,17,19,21-25,27-29H,6H2,(H,30,31,32)

InChI Key

QSMFQKCCJKYTTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
3-hydroxyflavone
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Phenylsulfate
1-benzopyran
Arylsulfate
Benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Sulfate-ester
Sulfuric acid monoester
Pyran
Monosaccharide
Sulfuric acid ester
Benzenoid
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	4.79 g/L	ALOGPS
logP	-0.3	ALOGPS
logP	-2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119 m³·mol⁻¹	ChemAxon
Polarizability	49.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0152394

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 [5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid (CFc000132802)

MOL for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

3D MOL for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

3D SDF for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

3D-SDF for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

PDB for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

3D PDB for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

SMILES for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

INCHI for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

Structure for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)

3D Structure for CFc000132802 ([5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]oxidanesulfonic acid)