ChemFOnt: Showing chemical card for 6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000130278)

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

CFc000130278

Molecule Identification

Common Name

6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic 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 6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₄H₄₂O₂₁

Average Molecular Weight

786.689

Monoisotopic Molecular Weight

786.221858372

IUPAC Name

6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC1OC(C(O)C(O)C1O)C(O)=O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O

InChI Identifier

InChI=1S/C34H42O21/c1-13(36)14-4-6-16(7-5-14)51-32-27(22(39)20(37)19(10-35)52-32)55-33-28(42)34(46,12-50-33)11-49-30(45)15-8-17(47-2)25(18(9-15)48-3)53-31-24(41)21(38)23(40)26(54-31)29(43)44/h4-9,19-24,26-28,31-33,35,37-42,46H,10-12H2,1-3H3,(H,43,44)

InChI Key

LHRPNNJBWGIDNS-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl-phenylketone
Gallic acid or derivatives
Disaccharide
O-glycosyl compound
Glycosyl compound
M-methoxybenzoic acid or derivatives
M-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Benzoic acid or derivatives
Acetophenone
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Benzenoid
Hydroxy acid
Pyran
Monocyclic benzene moiety
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Ketone
Carboxylic acid ester
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Organic oxide
Alcohol
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149869)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.02 g/L	ALOGPS
logP	-0.43	ALOGPS
logP	-2.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	316.35 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	174 m³·mol⁻¹	ChemAxon
Polarizability	75.64 Å³	ChemAxon
Number of Rings	5	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

HMDB0149869

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-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000130278)

MOL for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000130278 (6-(4-{[(5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methoxy]carbonyl}-2,6-dimethoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)