ChemFOnt: Showing chemical card for (5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid (CFc000127085)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:54:46 UTC

Chemfont ID

CFc000127085

Molecule Identification

Common Name

(5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid

Definition

(5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on (5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonate	Generator
(5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulphonate	Generator
(5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₂O₁₄S

Average Molecular Weight

530.45

Monoisotopic Molecular Weight

530.073026562

IUPAC Name

(5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O14S/c1-7-15(25)17(27)18(28)21(32-7)34-20-16(26)14-11(24)5-9(22)6-13(14)33-19(20)8-2-3-10(23)12(4-8)35-36(29,30)31/h2-7,15,17-25,27-28H,1H3,(H,29,30,31)

InChI Key

XRCXDVJAJBOFTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanonol
Flavanone
Flavan
Hexose monosaccharide
O-glycosyl compound
Phenylsulfate
Glycosyl compound
Chromone
Arylsulfate
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Acetal
Ether
Organoheterocyclic compound
Polyol
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146676)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.21 g/L	ALOGPS
logP	0.12	ALOGPS
logP	-0.87	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	115.47 m³·mol⁻¹	ChemAxon
Polarizability	47.46 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	No	ChemAxon

External Links

HMDB ID

HMDB0146676

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-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid (CFc000127085)

MOL for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D MOL for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D SDF for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D-SDF for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

PDB for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D PDB for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

SMILES for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

INCHI for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

Structure for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D Structure for CFc000127085 ((5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)