ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid (CFc000111341)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:31:00 UTC

Chemfont ID

CFc000111341

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4h-chromen-2-yl)phenoxy]oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 7-hydroxy-2-(2-hydroxyphenyl)-6-methoxy-4h-chromen-4-one. 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-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₂H₂₀O₁₁

Average Molecular Weight

460.391

Monoisotopic Molecular Weight

460.100561464

IUPAC Name

3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2OC(=CC(=O)C2=C1)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C22H20O11/c1-30-16-6-10-11(23)7-14(31-15(10)8-12(16)24)9-4-2-3-5-13(9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22,24-27H,1H3,(H,28,29)

InChI Key

QWDZOMGVTYNLRC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0130932)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.25	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.41 m³·mol⁻¹	ChemAxon
Polarizability	43.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0130932

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

Not Available

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-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid (CFc000111341)

MOL for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D MOL for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D SDF for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D-SDF for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

PDB for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D PDB for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

SMILES for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

INCHI for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

Structure for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)

3D Structure for CFc000111341 (3,4,5-trihydroxy-6-[2-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid)