ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid (CFc000110000)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:03 UTC

Chemfont ID

CFc000110000

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid

Definition

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

Chemical Formula

C₂₄H₂₄O₁₁

Average Molecular Weight

488.445

Monoisotopic Molecular Weight

488.131861593

IUPAC Name

3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxochromen-5-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=CC=CC(=C1)C1=COC2=C(C)C(OC)=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=C2C1=O

InChI Identifier

InChI=1S/C24H24O11/c1-10-14(32-3)8-15(34-24-20(28)18(26)19(27)22(35-24)23(29)30)16-17(25)13(9-33-21(10)16)11-5-4-6-12(7-11)31-2/h4-9,18-20,22,24,26-28H,1-3H3,(H,29,30)

InChI Key

IFBXCQYYWKHVCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-5-o-glycoside
Isoflavonoid o-glycoside
3p-methoxyisoflavone
7-o-methylisoflavone
Isoflavone
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Pyranone
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129591)

Plant

Plant (HMDB: HMDB0129591)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.28	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.7 m³·mol⁻¹	ChemAxon
Polarizability	48.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0129591

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088442

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

131835837

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-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid (CFc000110000)

MOL for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000110000 (3,4,5-trihydroxy-6-{[7-methoxy-3-(3-methoxyphenyl)-8-methyl-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid)