ChemFOnt: Showing chemical card for (4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000129988)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:14 UTC

Chemfont ID

CFc000129988

Molecule Identification

Common Name

(4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

Definition

(4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic 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 (4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{[(6-{4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonate	Generator
(4-{[(6-{4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulphonate	Generator
(4-{[(6-{4-[(e)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₇H₂₆O₁₅S

Average Molecular Weight

622.55

Monoisotopic Molecular Weight

622.099241311

IUPAC Name

(4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

Traditional Name

(4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=CC(O)=C1)C1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(OS(O)(=O)=O)C(O)=C3)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C27H26O15S/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)40-27-24(34)23(33)22(32)21(41-27)12-39-26(35)15-9-19(30)25(20(31)10-15)42-43(36,37)38/h1-11,21-24,27-34H,12H2,(H,36,37,38)/b2-1+

InChI Key

DPXFFJUSYWRECW-OWOJBTEDSA-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
Gallic acid or derivatives
O-glycosyl compound
M-hydroxybenzoic acid ester
Glycosyl compound
Phenylsulfate
Benzoate ester
Arylsulfate
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Phenol ether
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149579)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.34	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	145.36 m³·mol⁻¹	ChemAxon
Polarizability	59 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0149579

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-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000129988)

MOL for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D MOL for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D SDF for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D-SDF for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

PDB for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D PDB for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

SMILES for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

INCHI for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

Structure for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D Structure for CFc000129988 ((4-{[(6-{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)