ChemFOnt: Showing chemical card for [4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid (CFc000133775)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:05:44 UTC

Chemfont ID

CFc000133775

Molecule Identification

Common Name

[4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid

Definition

[4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)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 [4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonate	Generator
[4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulphonate	Generator
[4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₂O₁₃S

Average Molecular Weight

502.44

Monoisotopic Molecular Weight

502.078111942

IUPAC Name

[4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1COC(OC2=C(O)C=C(O)C(C(=O)CCC3=CC=C(OS(O)(=O)=O)C=C3)=C2O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O13S/c21-11(6-3-9-1-4-10(5-2-9)33-34(28,29)30)15-12(22)7-13(23)19(17(15)26)32-20-18(27)16(25)14(24)8-31-20/h1-2,4-5,7,14,16,18,20,22-27H,3,6,8H2,(H,28,29,30)

InChI Key

NVHDSISLACZWPK-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 o-glycoside
2'-hydroxy-dihydrochalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Alkyl-phenylketone
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Butyrophenone
Acylphloroglucinol derivative
Arylsulfate
4-alkoxyphenol
Phloroglucinol derivative
Phenylketone
Benzenetriol
Phenol ether
Aryl alkyl ketone
Aryl ketone
Benzoyl
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.48 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-0.47	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.86 m³·mol⁻¹	ChemAxon
Polarizability	46.71 Å³	ChemAxon
Number of Rings	3	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

HMDB0153367

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-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid (CFc000133775)

MOL for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

PDB for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

SMILES for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

INCHI for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

Structure for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000133775 ([4-(3-oxo-3-{2,4,6-trihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}propyl)phenyl]oxidanesulfonic acid)