ChemFOnt: Showing chemical card for 3-Methylellagic acid 2-(4-galactosylglucoside) (CFc000022263)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:25 UTC

Chemfont ID

CFc000022263

Molecule Identification

Common Name

3-Methylellagic acid 2-(4-galactosylglucoside)

Definition

3-Methylellagic acid 2-(4-galactosylglucoside) is found in fruits. 3-Methylellagic acid 2-(4-galactosylglucoside) is a constituent of the stem bark of Diospyros discolor (mabolo) Ellagic acid is a Polyphenol compound found in numerous fruits and vegetables, including, raspberries; Ellagic acid is a polyphenol antioxidant found in numerous fruits and vegetables including raspberries, strawberries, cranberries, walnuts, pecans, pomegranates and other plant foods. The antiproliferative and antioxidant properties of ellagic acid have spurred preliminary research into the potential health benefits of ellagic acid consumption. and other plant foods. It is often regarded as an antioxidant. Ellagic Acid Clinical Tests on cultured human cells also show that Ellagic acid prevents the destruction of the p53 gene by cancer cells. Additional studies suggest that one of the mechanisms by which Ellagic acid inhibits mutagenesis and carcinogenesis is by forming adducts with DNA, thus masking binding sites to be occupied by the mutagen or carcinogen. cranberries; pecans; pomegranates; strawberries; walnuts.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methylellagate 2-(4-galactosylglucoside)	Generator
Ellagic acid	HMDB

Chemical Formula

C₂₈H₃₀O₁₈

Average Molecular Weight

654.527

Monoisotopic Molecular Weight

654.143214156

IUPAC Name

6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Traditional Name

CAS Registry Number

113963-57-8

SMILES

COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24

InChI Identifier

InChI=1S/C28H30O18/c1-39-20-9(31)3-7-13-14-8(26(38)44-23(13)20)4-10(22(40-2)24(14)45-25(7)37)41-27-19(36)17(34)21(12(6-30)43-27)46-28-18(35)16(33)15(32)11(5-29)42-28/h3-4,11-12,15-19,21,27-36H,5-6H2,1-2H3

InChI Key

NPSMQMOQUDNLHU-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041397)
Cytoplasm (HMDB: HMDB0041397)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041397)

Source

Exogenous

Exogenous (HMDB: HMDB0041397)

Food

Food (HMDB: HMDB0041397)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041397)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041397)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.2 g/L	ALOGPS
logP	-0.63	ALOGPS
logP	-2.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.13 m³·mol⁻¹	ChemAxon
Polarizability	61.94 Å³	ChemAxon
Number of Rings	6	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

HMDB0041397

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021336

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

131753133

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Methylellagic acid 2-(4-galactosylglucoside) (CFc000022263)

MOL for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D MOL for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D SDF for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D-SDF for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

PDB for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D PDB for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

SMILES for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

INCHI for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

Structure for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))

3D Structure for CFc000022263 (3-Methylellagic acid 2-(4-galactosylglucoside))