ChemFOnt: Showing chemical card for 3-Methylellagic acid 8-(3-acetylrhamnoside) (CFc000018017)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:08:16 UTC

Chemfont ID

CFc000018017

Molecule Identification

Common Name

3-Methylellagic acid 8-(3-acetylrhamnoside)

Definition

3-Methylellagic acid 8-(3-acetylrhamnoside) is a constituent of Eucalyptus globulus (Tasmanian blue gum).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methylellagate 8-(3-acetylrhamnoside)	Generator
2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₀O₁₃

Average Molecular Weight

504.3971

Monoisotopic Molecular Weight

504.090390726

IUPAC Name

2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl acetate

Traditional Name

2-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl acetate

CAS Registry Number

302-72-7

SMILES

COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(O)C(OC(C)=O)C3O)C(=O)OC1=C24

InChI Identifier

InChI=1S/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3

InChI Key

ULZKIGKDWCAPHH-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: HMDB0037081)
Cytoplasm (HMDB: HMDB0037081)

Source

Exogenous

Exogenous (HMDB: HMDB0037081)

Food

Food (HMDB: HMDB0037081)

Endogenous

Plant

Plant (HMDB: HMDB0037081)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037081)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.21 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.84 m³·mol⁻¹	ChemAxon
Polarizability	46.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0037081

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016069

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

73157206

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 8-(3-acetylrhamnoside) (CFc000018017)

MOL for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

3D MOL for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

3D SDF for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

3D-SDF for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

PDB for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

3D PDB for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

SMILES for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

INCHI for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

Structure for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))

3D Structure for CFc000018017 (3-Methylellagic acid 8-(3-acetylrhamnoside))