ChemFOnt: Showing chemical card for 6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000114237)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:16 UTC

Chemfont ID

CFc000114237

Molecule Identification

Common Name

6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

Kvbbndmxgsgdoy-uhfffaoysa-n is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of jguzgnypmhhyrk-uhfffaoysa-n. 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
6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₂₀O₁₃

Average Molecular Weight

492.389

Monoisotopic Molecular Weight

492.090390704

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxochromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=CC2=C(C(OC3OC(C(O)C(O)C3O)C(O)=O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H20O13/c1-32-8-5-11-13(14(25)16(27)19(33-11)7-2-3-9(23)10(24)4-7)12(6-8)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)

InChI Key

KVBBNDMXGSGDOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-5-o-glucuronide
3-hydroxyflavone
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
Chromone
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Beta-hydroxy acid
Phenol
Pyran
Hydroxy acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133828)

Plant

Plant (HMDB: HMDB0133828)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.47 g/L	ALOGPS
logP	1.04	ALOGPS
logP	-0.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.36 m³·mol⁻¹	ChemAxon
Polarizability	46.34 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

HMDB0133828

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090860

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

131837639

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000114237)

MOL for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000114237 (6-{[2-(3,4-dihydroxyphenyl)-3-hydroxy-7-methoxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)