ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid (CFc000112121)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:09 UTC

Chemfont ID

CFc000112121

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2h-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-[2-(6-hydroxy-2h-1,3-benzodioxol-5-yl)ethyl]-4-methoxyoxan-2-one. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₆O₁₂

Average Molecular Weight

470.427

Monoisotopic Molecular Weight

470.142426277

IUPAC Name

3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1CC(CCC2=CC3=C(OCO3)C=C2OC2OC(C(O)C(O)C2O)C(O)=O)OC(=O)C1

InChI Identifier

InChI=1S/C21H26O12/c1-28-11-5-10(31-15(22)6-11)3-2-9-4-13-14(30-8-29-13)7-12(9)32-21-18(25)16(23)17(24)19(33-21)20(26)27/h4,7,10-11,16-19,21,23-25H,2-3,5-6,8H2,1H3,(H,26,27)

InChI Key

DNHYTCJOXDCLJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Benzodioxole
Beta-hydroxy acid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Lactone
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131712)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.6 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.18	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.53 m³·mol⁻¹	ChemAxon
Polarizability	45.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0131712

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-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid (CFc000112121)

MOL for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000112121 (3,4,5-trihydroxy-6-({6-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-2H-1,3-benzodioxol-5-yl}oxy)oxane-2-carboxylic acid)