ChemFOnt: Showing chemical card for {4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid (CFc000107681)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:25:39 UTC

Chemfont ID

CFc000107681

Molecule Identification

Common Name

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

Definition

{4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-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 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-4h-chromen-4-one. It is generated by Sulfotransferase 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-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonate	Generator
{4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulphonate	Generator
{4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₁₈O₁₃S

Average Molecular Weight

498.41

Monoisotopic Molecular Weight

498.046811814

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

OC1COC(C(OS(O)(=O)=O)C1O)C1=C(O)C(O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H18O13S/c21-8-3-1-7(2-4-8)11-5-9(22)12-15(25)17(27)16(26)13(18(12)32-11)19-20(33-34(28,29)30)14(24)10(23)6-31-19/h1-5,10,14,19-21,23-27H,6H2,(H,28,29,30)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127272)

Plant

Plant (HMDB: HMDB0127272)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.38 g/L	ALOGPS
logP	0.28	ALOGPS
logP	-1.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.04 m³·mol⁻¹	ChemAxon
Polarizability	44.66 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	No	ChemAxon

External Links

HMDB ID

HMDB0127272

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086137

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

131833636

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-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid (CFc000107681)

MOL for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

PDB for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

SMILES for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

INCHI for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

Structure for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000107681 ({4,5-dihydroxy-2-[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl}oxidanesulfonic acid)