ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid (CFc000108534)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:54 UTC

Chemfont ID

CFc000108534

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5h-chromen-7-yl]oxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5,6,7-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-8ah-chromen-8a-yl. 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-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₂₁O₁₃

Average Molecular Weight

493.397

Monoisotopic Molecular Weight

493.098215736

IUPAC Name

3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=CC(=C1)C1=C(O)C=C2[C](O)C(O)=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1

InChI Identifier

InChI=1S/C22H21O13/c1-32-12-4-7(2-3-9(12)23)19-10(24)5-8-11(33-19)6-13(15(26)14(8)25)34-22-18(29)16(27)17(28)20(35-22)21(30)31/h2-6,16-18,20,22-29H,1H3,(H,30,31)

InChI Key

CVVHQFRRHLHFOU-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
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Pyran
Hydroxy acid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Acetal
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
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: HMDB0128125)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.24 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	-2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.8 m³·mol⁻¹	ChemAxon
Polarizability	46.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0128125

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086981

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

131834478

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-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid (CFc000108534)

MOL for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000108534 (3,4,5-trihydroxy-6-{[3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5H-chromen-7-yl]oxy}oxane-2-carboxylic acid)