ChemFOnt: Showing chemical card for [(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid (CFc000106234)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:32 UTC

Chemfont ID

CFc000106234

Molecule Identification

Common Name

[(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid

Definition

[(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2h-1-benzopyran-2-yl)methoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(hydroxymethyl)-7-methoxy-2-methyl-3,4-dihydro-2h-1-benzopyran-4,5-diol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(4,5-Dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonate	Generator
[(4,5-Dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulphonate	Generator
[(4,5-Dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₁₂H₁₆O₈S

Average Molecular Weight

320.31

Monoisotopic Molecular Weight

320.056588649

IUPAC Name

[(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid

Traditional Name

(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-1-benzopyran-2-yl)methoxysulfonic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C12H16O8S/c1-12(6-19-21(15,16)17)5-9(14)11-8(13)3-7(18-2)4-10(11)20-12/h3-4,9,13-14H,5-6H2,1-2H3,(H,15,16,17)

InChI Key

GNYHEAJPVWBYJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Secondary alcohol
Ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125825)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.95 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-1.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.94 m³·mol⁻¹	ChemAxon
Polarizability	29.96 Å³	ChemAxon
Number of Rings	2	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

HMDB0125825

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084703

KNApSAcK ID

Not Available

Chemspider ID

74851768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832291

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid (CFc000106234)

MOL for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

PDB for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

SMILES for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

INCHI for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

Structure for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000106234 ([(4,5-dihydroxy-7-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl)methoxy]sulfonic acid)