ChemFOnt: Showing chemical card for [2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000112229)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:18 UTC

Chemfont ID

CFc000112229

Molecule Identification

Common Name

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

Definition

[2,6-dihydroxy-3-(3,5,7-trihydroxy-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 3,5,7-trihydroxy-2-(2,3,4-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2,6-Dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonate	Generator
[2,6-Dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonate	Generator
[2,6-Dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₅H₁₂O₁₁S

Average Molecular Weight

400.31

Monoisotopic Molecular Weight

400.01003238

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H12O11S/c16-5-3-8(18)10-9(4-5)25-14(13(21)12(10)20)6-1-2-7(17)15(11(6)19)26-27(22,23)24/h1-4,13-14,16-19,21H,(H,22,23,24)

InChI Key

JECOMBWKKQDNOZ-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0131820)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.79 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.16	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	191.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.58 m³·mol⁻¹	ChemAxon
Polarizability	34.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0131820

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 [2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000112229)

MOL for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

PDB for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

SMILES for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

INCHI for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

Structure for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000112229 ([2,6-dihydroxy-3-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)