ChemFOnt: Showing chemical card for [(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid (CFc000130094)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:24 UTC

Chemfont ID

CFc000130094

Molecule Identification

Common Name

[(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid

Definition

[(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on [(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonate	Generator
[(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulphonate	Generator
[(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₂₀H₂₂O₁₁S

Average Molecular Weight

470.45

Monoisotopic Molecular Weight

470.088282702

IUPAC Name

[(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid

Traditional Name

(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(O)=CC(O)=C1C1OC(COS(O)(=O)=O)C(O)C(O)C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O11S/c21-12-5-2-10(3-6-12)1-4-11-7-13(22)8-14(23)16(11)20-19(26)18(25)17(24)15(31-20)9-30-32(27,28)29/h1-8,15,17-26H,9H2,(H,27,28,29)/b4-1-

InChI Key

XXIFGSXMPQKWJD-RJRFIUFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
C-glycosyl compound
Glycosyl compound
Monosaccharide sulfate
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149685)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.81 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.57 m³·mol⁻¹	ChemAxon
Polarizability	44.82 Å³	ChemAxon
Number of Rings	3	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

HMDB0149685

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 [(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid (CFc000130094)

MOL for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

PDB for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

SMILES for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

INCHI for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

Structure for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000130094 ([(6-{2,4-dihydroxy-6-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid)