ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid (CFc000110340)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:32 UTC

Chemfont ID

CFc000110340

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxybenzene-1,2-diol. 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-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₄O₁₀

Average Molecular Weight

436.413

Monoisotopic Molecular Weight

436.136946973

IUPAC Name

3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(CCC2=CC(O)=CC=C2)=C1

InChI Identifier

InChI=1S/C21H24O10/c1-29-13-8-11(6-5-10-3-2-4-12(22)7-10)18(14(23)9-13)30-21-17(26)15(24)16(25)19(31-21)20(27)28/h2-4,7-9,15-17,19,21-26H,5-6H2,1H3,(H,27,28)

InChI Key

BXXLUEHAFJMCDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Polyol
Acetal
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129931)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.27 g/L	ALOGPS
logP	1.37	ALOGPS
logP	1.49	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	43 Å³	ChemAxon
Number of Rings	3	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

HMDB0129931

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

131836152

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-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid (CFc000110340)

MOL for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

PDB for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

SMILES for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

INCHI for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

Structure for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000110340 (3,4,5-trihydroxy-6-{2-hydroxy-6-[2-(3-hydroxyphenyl)ethyl]-4-methoxyphenoxy}oxane-2-carboxylic acid)