ChemFOnt: Showing chemical card for {2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid (CFc000106298)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:38 UTC

Chemfont ID

CFc000106298

Molecule Identification

Common Name

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

Definition

{2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2h-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(3,4-dihydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2h-chromen-6-yl)propan-1-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-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonate	Generator
{2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulphonate	Generator
{2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₂O₈S

Average Molecular Weight

434.46

Monoisotopic Molecular Weight

434.103538842

IUPAC Name

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

Traditional Name

{2-hydroxy-5-[3-(5-methoxy-2,2-dimethylchromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(CCC(=O)C2=CC(OS(O)(=O)=O)=C(O)C=C2)C=CC2=C1C=CC(C)(C)O2

InChI Identifier

InChI=1S/C21H22O8S/c1-21(2)11-10-15-18(28-21)9-6-13(20(15)27-3)4-7-16(22)14-5-8-17(23)19(12-14)29-30(24,25)26/h5-6,8-12,23H,4,7H2,1-3H3,(H,24,25,26)

InChI Key

SSJHLHCONJYQSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Alkyl-phenylketone
2,2-dimethyl-1-benzopyran
Butyrophenone
Phenylsulfate
1-benzopyran
Arylsulfate
Benzopyran
Phenylketone
Phenoxy compound
Anisole
Aryl ketone
Aryl alkyl ketone
Benzoyl
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid ester
Sulfate-ester
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125889)

Plant

Plant (HMDB: HMDB0125889)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	1.77	ALOGPS
logP	4.12	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.59 m³·mol⁻¹	ChemAxon
Polarizability	43.52 Å³	ChemAxon
Number of Rings	3	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

HMDB0125889

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084767

KNApSAcK ID

Not Available

Chemspider ID

74851806

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832355

PDB ID

Not Available

ChEBI ID

180745

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid (CFc000106298)

MOL for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

PDB for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

Structure for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000106298 ({2-hydroxy-5-[3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)propanoyl]phenyl}oxidanesulfonic acid)