ChemFOnt: Showing chemical card for 6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000109988)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:02 UTC

Chemfont ID

CFc000109988

Molecule Identification

Common Name

6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4h-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4h-chromen-4-one. It is generated by enzyme via an alkyl-OH-glucuronidation reaction. This alkyl-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₇H₄₆O₂₁

Average Molecular Weight

826.754

Monoisotopic Molecular Weight

826.253158501

IUPAC Name

Traditional Name

6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxochromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

None

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C37H46O21/c1-12-17(50-4)9-19(21-23(40)15(11-52-30(12)21)14-6-7-16(49-3)18(8-14)51-5)54-37-33(26(43)24(41)20(10-38)55-37)58-36-29(46)31(22(39)13(2)53-36)56-35-28(45)25(42)27(44)32(57-35)34(47)48/h6-9,11,13,20,22,24-29,31-33,35-39,41-46H,10H2,1-5H3,(H,47,48)

InChI Key

XTWUZFWERFUYEE-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

Oligosaccharide
Isoflavonoid-5-o-glycoside
Isoflavonoid o-glycoside
3p-methoxyisoflavone
4p-o-methylisoflavone
7-o-methylisoflavone
Isoflavone
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
Dimethoxybenzene
O-dimethoxybenzene
1-benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Pyranone
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Pyran
Hydroxy acid
Oxane
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Monocarboxylic acid or derivatives
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0129579)

Plant

Plant (HMDB: HMDB0129579)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.27 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	308.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.45 m³·mol⁻¹	ChemAxon
Polarizability	80.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0129579

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088430

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

131835825

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000109988)

MOL for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000109988 (6-({2-[(2-{[3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4-oxo-4H-chromen-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)