ChemFOnt: Showing chemical card for [5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid (CFc000112493)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:42 UTC

Chemfont ID

CFc000112493

Molecule Identification

Common Name

[5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid

Definition

[5-(5,6-dihydroxy-7-methoxy-4-oxo-4h-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(1,5-dihydroxy-4-oxocyclohex-2-en-1-yl)-5,6-dihydroxy-7-methoxy-4h-chromen-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
[5-(5,6-Dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonate	Generator
[5-(5,6-Dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulphonate	Generator
[5-(5,6-Dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₄O₁₁S

Average Molecular Weight

414.34

Monoisotopic Molecular Weight

414.025682445

IUPAC Name

[5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid

Traditional Name

[5-(5,6-dihydroxy-7-methoxy-4-oxochromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1(O)CC(OS(O)(=O)=O)C(=O)C=C1

InChI Identifier

InChI=1S/C16H14O11S/c1-25-10-5-9-13(15(20)14(10)19)8(18)4-12(26-9)16(21)3-2-7(17)11(6-16)27-28(22,23)24/h2-5,11,19-21H,6H2,1H3,(H,22,23,24)

InChI Key

IOIBLTKPZQGXKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Cyclohexenone
Pyranone
Pyran
Sulfuric acid monoester
Benzenoid
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Ketone
Cyclic ketone
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132084)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.69 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93 m³·mol⁻¹	ChemAxon
Polarizability	37.07 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

HMDB0132084

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 [5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid (CFc000112493)

MOL for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D MOL for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D SDF for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D-SDF for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

PDB for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D PDB for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

SMILES for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

INCHI for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

Structure for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D Structure for CFc000112493 ([5-(5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)