ChemFOnt: Showing chemical card for ({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid (CFc000120592)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:49 UTC

Chemfont ID

CFc000120592

Molecule Identification

Common Name

({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid

Definition

({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonate	Generator
({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulphonate	Generator
({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₂₀H₂₄O₉S

Average Molecular Weight

440.46

Monoisotopic Molecular Weight

440.114103527

IUPAC Name

({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid

Traditional Name

{1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC(C(C)OS(O)(=O)=O)C1=CC2=C(OC(C2C)C2=CC(O)=C(O)C=C2)C(OC)=C1

InChI Identifier

InChI=1S/C20H24O9S/c1-10-14-7-13(19(27-4)11(2)29-30(23,24)25)9-17(26-3)20(14)28-18(10)12-5-6-15(21)16(22)8-12/h5-11,18-19,21-22H,1-4H3,(H,23,24,25)

InChI Key

PIIIAPJQEOOAKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Coumaran
Benzofuran
Anisole
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Alkyl sulfate
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Organic sulfuric acid or derivatives
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140183)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.1	ALOGPS
logP	2.96	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.95 m³·mol⁻¹	ChemAxon
Polarizability	43.85 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

HMDB0140183

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 ({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid (CFc000120592)

MOL for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

3D MOL for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

3D SDF for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

3D-SDF for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

PDB for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

3D PDB for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

SMILES for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

INCHI for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

Structure for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)

3D Structure for CFc000120592 (({1-[2-(3,4-dihydroxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-methoxypropan-2-yl}oxy)sulfonic acid)