ChemFOnt: Showing chemical card for [4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid (CFc000108527)

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

CFc000108527

Molecule Identification

Common Name

[4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

Definition

[4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5h-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5h-chromen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-(5,7-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonate	Generator
[4-(5,7-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonate	Generator
[4-(5,7-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₂H₂₃O₁₄S

Average Molecular Weight

543.47

Monoisotopic Molecular Weight

543.080851595

IUPAC Name

[4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

Traditional Name

[4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(OS(O)(=O)=O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2[C](O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C22H23O14S/c1-32-15-4-9(2-3-13(15)36-37(29,30)31)21-16(7-11-12(25)5-10(24)6-14(11)33-21)34-22-20(28)19(27)18(26)17(8-23)35-22/h2-7,17-20,22-28H,8H2,1H3,(H,29,30,31)

InChI Key

MBBBGJKFNWLAAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
Phenylsulfate
O-glycosyl compound
Arylsulfate
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Monosaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Oxacycle
Enol
Ether
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0128118)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.6 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	221.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.03 m³·mol⁻¹	ChemAxon
Polarizability	50.45 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0128118

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086974

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

131834471

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid (CFc000108527)

MOL for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D MOL for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D SDF for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D-SDF for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

PDB for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D PDB for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

SMILES for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

INCHI for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

Structure for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)

3D Structure for CFc000108527 ([4-(5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid)