ChemFOnt: Showing chemical card for (2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid (CFc000130280)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:41 UTC

Chemfont ID

CFc000130280

Molecule Identification

Common Name

(2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid

Definition

(2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on (2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonate	Generator
(2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulphonate	Generator
(2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₈S

Average Molecular Weight

690.62

Monoisotopic Molecular Weight

690.146585429

IUPAC Name

(2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid

Traditional Name

(2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C28H34O18S/c1-13(30)14-4-6-16(7-5-14)43-26-23(22(33)21(32)19(10-29)44-26)45-27-24(46-47(36,37)38)28(35,12-42-27)11-41-25(34)15-8-17(39-2)20(31)18(9-15)40-3/h4-9,19,21-24,26-27,29,31-33,35H,10-12H2,1-3H3,(H,36,37,38)

InChI Key

OEJWMTCZDWAMRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Alkyl-phenylketone
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
M-methoxybenzoic acid or derivatives
Glycosyl compound
Disaccharide
Methoxyphenol
Benzoate ester
M-dimethoxybenzene
Dimethoxybenzene
Acetophenone
Phenylketone
Benzoic acid or derivatives
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
Benzoyl
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Tertiary alcohol
Tetrahydrofuran
Organic sulfuric acid or derivatives
Ketone
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149871)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.12 g/L	ALOGPS
logP	0.49	ALOGPS
logP	-2.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	263.5 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	151.98 m³·mol⁻¹	ChemAxon
Polarizability	64.8 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

HMDB0149871

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 (2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid (CFc000130280)

MOL for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

PDB for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

SMILES for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

INCHI for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

Structure for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000130280 ((2-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-4-[(4-hydroxy-3,5-dimethoxybenzoyloxy)methyl]oxolan-3-yl)oxidanesulfonic acid)