ChemFOnt: Showing chemical card for 6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000109111)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:27:45 UTC

Chemfont ID

CFc000109111

Molecule Identification

Common Name

6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[3-(6,7-dimethoxy-2h-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(6,7-dimethoxy-2h-1,3-benzodioxol-5-yl)propanoic acid. It is generated by enzyme via an aliphatic-acyl-O-glucuronidation reaction. This aliphatic-acyl-O-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₂₂O₁₂

Average Molecular Weight

430.362

Monoisotopic Molecular Weight

430.111126148

IUPAC Name

6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=C(OC)C(CCC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=CC2=C1OCO2

InChI Identifier

InChI=1S/C18H22O12/c1-25-13-7(5-8-14(16(13)26-2)28-6-27-8)3-4-9(19)29-18-12(22)10(20)11(21)15(30-18)17(23)24/h5,10-12,15,18,20-22H,3-4,6H2,1-2H3,(H,23,24)

InChI Key

TUCXLDUMLCZUID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Benzodioxole
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128702)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.26 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-0.58	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.09	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	8	ChemAxon
Refractivity	92.96 m³·mol⁻¹	ChemAxon
Polarizability	40.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0128702

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB087553

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

131835001

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000109111)

MOL for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000109111 (6-{[3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)