ChemFOnt: Showing chemical card for {2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid (CFc000122442)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:38 UTC

Chemfont ID

CFc000122442

Molecule Identification

Common Name

{2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid

Definition

{2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2h-1-benzopyran-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes 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-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonate	Generator
{2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulphonate	Generator
{2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₉H₂₀O₁₂S

Average Molecular Weight

472.42

Monoisotopic Molecular Weight

472.067547258

IUPAC Name

{2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid

Traditional Name

{2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCCOC1=C(OCCO)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H20O12S/c20-3-5-28-13-2-1-10(7-14(13)29-6-4-21)18-19(31-32(25,26)27)17(24)16-12(23)8-11(22)9-15(16)30-18/h1-2,7-9,18-23H,3-6H2,(H,25,26,27)

InChI Key

RUPPRNKAFJRLAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Sulfated flavonoids

Direct Parent

3-sulfated flavonoids

Alternative Parents

Substituents

3-sulfated flavonoid
Hydroxyflavonoid
Flavanonol
Flavanone
7-hydroxyflavonoid
5-hydroxyflavonoid
Flavan
Chromone
1-benzopyran
Chromane
Benzopyran
Phenol ether
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Vinylogous acid
Organic sulfuric acid or derivatives
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142033)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-1.3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-2.8	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	9	ChemAxon
Refractivity	106.15 m³·mol⁻¹	ChemAxon
Polarizability	44.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0142033

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid (CFc000122442)

MOL for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D MOL for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D SDF for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

PDB for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D PDB for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

SMILES for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

INCHI for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

Structure for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)

3D Structure for CFc000122442 ({2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid)