ChemFOnt: Showing chemical card for 6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000115911)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:44 UTC

Chemfont ID

CFc000115911

Molecule Identification

Common Name

6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of n-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-hydroxy-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enimidic acid. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an alkyl-OH-glucuronidation reaction. This alkyl-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₃₁NO₁₂

Average Molecular Weight

549.529

Monoisotopic Molecular Weight

549.184625442

IUPAC Name

6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)(C=CC(O)=NCCC2=CC(OC)=C(OC)C=C2)C=CC1=O

InChI Identifier

InChI=1S/C26H31NO12/c1-35-16-5-4-14(12-17(16)36-2)8-11-27-19(29)7-10-26(9-6-15(28)18(13-26)37-3)39-25-22(32)20(30)21(31)23(38-25)24(33)34/h4-7,9-10,12-13,20-23,25,30-32H,8,11H2,1-3H3,(H,27,29)(H,33,34)

InChI Key

MWPRTYZGYWFUNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Anisole
Methoxybenzene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Benzenoid
Monocyclic benzene moiety
Pyran
Hydroxy acid
Oxane
Monosaccharide
Ketone
Secondary alcohol
Cyclic ketone
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Polyol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0135502)
Cell membrane (HMDB: HMDB0135502)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0135502)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0135502)

Source

Endogenous

Endogenous (HMDB: HMDB0135502)

Animal

Animal (HMDB: HMDB0135502)

Exogenous

Food

Food (HMDB: HMDB0135502)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0135502)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0135502)

Lipid metabolism pathway (HMDB: HMDB0135502)

Biochemical process

Lipid transport (HMDB: HMDB0135502)

Role

Biological role

Energy source (HMDB: HMDB0135502)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	0.83	ALOGPS
logP	-1.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	136.7 m³·mol⁻¹	ChemAxon
Polarizability	54.8 Å³	ChemAxon
Number of Rings	3	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

HMDB0135502

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092471

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-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000115911)

MOL for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000115911 (6-{[1-(2-{[2-(3,4-dimethoxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)-3-methoxy-4-oxocyclohexa-2,5-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)