ChemFOnt: Showing chemical card for [4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000134184)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:21 UTC

Chemfont ID

CFc000134184

Molecule Identification

Common Name

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

Definition

[4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on [4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₁H₂₂O₁₂S

Average Molecular Weight

498.46

Monoisotopic Molecular Weight

498.083197322

IUPAC Name

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

Traditional Name

[4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(OS(O)(=O)=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H22O12S/c22-9-17-18(24)19(25)20(26)21(32-17)30-12-5-6-13-14(23)8-15(31-16(13)7-12)10-1-3-11(4-2-10)33-34(27,28)29/h1-7,15,17-22,24-26H,8-9H2,(H,27,28,29)

InChI Key

ZVTHUFPLKRDFHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavanone
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Phenylsulfate
Arylsulfate
1-benzopyran
Chromane
Benzopyran
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Oxane
Monosaccharide
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Ether
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
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	3.61 g/L	ALOGPS
logP	-0.82	ALOGPS
logP	-2.3	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.45 m³·mol⁻¹	ChemAxon
Polarizability	47.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0153776

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 [4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000134184)

MOL for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

PDB for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

SMILES for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

INCHI for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

Structure for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000134184 ([4-(4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)