ChemFOnt: Showing chemical card for {4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid (CFc000107709)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:25:42 UTC

Chemfont ID

CFc000107709

Molecule Identification

Common Name

{4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid

Definition

{4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4h-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-8-(3,4,5-trihydroxyoxan-2-yl)-4h-chromen-4-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonate	Generator
{4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulphonate	Generator
{4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₀O₁₂S

Average Molecular Weight

496.44

Monoisotopic Molecular Weight

496.067547258

IUPAC Name

{4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid

Traditional Name

{4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]oxan-3-yl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(C2OCC(OS(O)(=O)=O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C21H20O12S/c1-30-14-7-12(24)16-11(23)6-13(9-3-2-4-10(22)5-9)32-20(16)17(14)21-19(26)18(25)15(8-31-21)33-34(27,28)29/h2-7,15,18-19,21-22,24-26H,8H2,1H3,(H,27,28,29)

InChI Key

VNFUVNBTJBGZIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
7-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Sulfuric acid monoester
Pyran
Benzenoid
Sulfuric acid ester
Oxane
Alkyl sulfate
Sulfate-ester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127300)

Plant

Plant (HMDB: HMDB0127300)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.25 g/L	ALOGPS
logP	0.26	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.54 m³·mol⁻¹	ChemAxon
Polarizability	46.05 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	No	ChemAxon

External Links

HMDB ID

HMDB0127300

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086165

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

131833664

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid (CFc000107709)

MOL for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

PDB for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

SMILES for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

INCHI for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

Structure for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000107709 ({4,5-dihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)