ChemFOnt: Showing chemical card for {2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid (CFc000107731)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:25:44 UTC

Chemfont ID

CFc000107731

Molecule Identification

Common Name

{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid

Definition

{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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
{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonate	Generator
{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulphonate	Generator
{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₁₈O₁₃S

Average Molecular Weight

510.42

Monoisotopic Molecular Weight

510.046811814

IUPAC Name

{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid

Traditional Name

{2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

CC1OC(C(OS(O)(=O)=O)C(O)C1=O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C21H18O13S/c1-7-17(26)19(28)21(34-35(29,30)31)20(32-7)16-12(25)6-14-15(18(16)27)11(24)5-13(33-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-28H,1H3,(H,29,30,31)

InChI Key

TXGHOXUXPXIJMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127322)

Plant

Plant (HMDB: HMDB0127322)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.81 g/L	ALOGPS
logP	1.32	ALOGPS
logP	-0.65	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.69 m³·mol⁻¹	ChemAxon
Polarizability	46.91 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

HMDB0127322

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086187

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

131833685

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid (CFc000107731)

MOL for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

PDB for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

SMILES for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

INCHI for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

Structure for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000107731 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4-hydroxy-6-methyl-5-oxooxan-3-yl}oxidanesulfonic acid)