ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid (CFc000128934)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:38 UTC

Chemfont ID

CFc000128934

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic 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 3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{3-[(e)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₃₂O₁₄

Average Molecular Weight

580.539

Monoisotopic Molecular Weight

580.17920571

IUPAC Name

3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C27H32O14/c1-37-14-6-4-12(5-7-14)2-3-13-8-15(38-26-22(33)19(30)18(29)17(11-28)40-26)10-16(9-13)39-27-23(34)20(31)21(32)24(41-27)25(35)36/h2-10,17-24,26-34H,11H2,1H3,(H,35,36)/b3-2+

InChI Key

LYBIYCPDTKOZIH-NSCUHMNNSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148525)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.88 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.67	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.09 m³·mol⁻¹	ChemAxon
Polarizability	57.15 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

HMDB0148525

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 3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid (CFc000128934)

MOL for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

PDB for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

Structure for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000128934 (3,4,5-trihydroxy-6-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}oxane-2-carboxylic acid)