ChemFOnt: Showing chemical card for [4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000105825)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:22:56 UTC

Chemfont ID

CFc000105825

Molecule Identification

Common Name

[4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

Definition

[4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2h-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one. 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-(3,5,6,7-Tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonate	Generator
[4-(3,5,6,7-Tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonate	Generator
[4-(3,5,6,7-Tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₂O₁₀S

Average Molecular Weight

384.31

Monoisotopic Molecular Weight

384.01511776

IUPAC Name

[4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(3,5,6,7-tetrahydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC2=C(C(O)=C(O)C(O)=C2)C1=O)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C15H12O10S/c16-8-5-9-10(12(18)11(8)17)13(19)14(20)15(24-9)6-1-3-7(4-2-6)25-26(21,22)23/h1-5,14-18,20H,(H,21,22,23)

InChI Key

XJDRYBGIBXJZLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanonols

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125416)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.74 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-0.74	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.6 m³·mol⁻¹	ChemAxon
Polarizability	34.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0125416

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74851704

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131831921

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000105825)

MOL for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

PDB for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

SMILES for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

INCHI for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

Structure for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000105825 ([4-(3,5,6,7-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)