ChemFOnt: Showing chemical card for (3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid (CFc000132793)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:04:01 UTC

Chemfont ID

CFc000132793

Molecule Identification

Common Name

(3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid

Definition

(3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)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 (3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₀H₂₀O₁₃S

Average Molecular Weight

500.43

Monoisotopic Molecular Weight

500.062461878

IUPAC Name

(3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid

Traditional Name

(3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1COC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OS(O)(=O)=O)=CC=C2)C(O)C1O

InChI Identifier

InChI=1S/C20H20O13S/c21-9-5-11(22)14-13(6-9)31-18(8-2-1-3-10(4-8)33-34(27,28)29)19(16(14)25)32-20-17(26)15(24)12(23)7-30-20/h1-6,12,15,17-24,26H,7H2,(H,27,28,29)

InChI Key

WCPBJLOLICOEMJ-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
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanonol
Flavanone
Flavan
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Chromone
Arylsulfate
1-benzopyran
Chromane
Benzopyran
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Oxane
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Acetal
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
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	8.58 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-1.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.07 m³·mol⁻¹	ChemAxon
Polarizability	45.28 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

HMDB0152385

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-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid (CFc000132793)

MOL for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

PDB for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

SMILES for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

INCHI for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

Structure for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000132793 ((3-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-2-yl}phenyl)oxidanesulfonic acid)