ChemFOnt: Showing chemical card for {4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid (CFc000106291)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:37 UTC

Chemfont ID

CFc000106291

Molecule Identification

Common Name

{4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid

Definition

{4-[3-(5-methoxy-2,2-dimethyl-2h-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-[3-(5-methoxy-2,2-dimethyl-2h-chromen-6-yl)oxirane-2-carbonyl]phenol. 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-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonate	Generator
{4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulphonate	Generator
{4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₀O₈S

Average Molecular Weight

432.44

Monoisotopic Molecular Weight

432.087888778

IUPAC Name

{4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[3-(5-methoxy-2,2-dimethylchromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(C=CC2=C1C=CC(C)(C)O2)C1OC1C(=O)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C21H20O8S/c1-21(2)11-10-14-16(28-21)9-8-15(18(14)26-3)19-20(27-19)17(22)12-4-6-13(7-5-12)29-30(23,24)25/h4-11,19-20H,1-3H3,(H,23,24,25)

InChI Key

BEZOTJWCCATUPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
2,2-dimethyl-1-benzopyran
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Benzoyl
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Oxirane carboxylic acid or derivatives
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125882)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	1.55	ALOGPS
logP	1.05	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.8 m³·mol⁻¹	ChemAxon
Polarizability	41.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0125882

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084760

KNApSAcK ID

Not Available

Chemspider ID

74851804

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832348

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-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid (CFc000106291)

MOL for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

PDB for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

Structure for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000106291 ({4-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)oxirane-2-carbonyl]phenyl}oxidanesulfonic acid)