ChemFOnt: Showing chemical card for {4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000120575)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:44:48 UTC

Chemfont ID

CFc000120575

Molecule Identification

Common Name

{4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

Definition

{4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol. 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-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonate	Generator
{4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulphonate	Generator
{4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₆O₁₀S

Average Molecular Weight

470.49

Monoisotopic Molecular Weight

470.124668211

IUPAC Name

{4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC(C(C)O)C1=CC2=C(OC(C2CO)C2=CC(OC)=C(OS(O)(=O)=O)C=C2)C(OC)=C1

InChI Identifier

InChI=1S/C21H26O10S/c1-11(23)19(29-4)13-7-14-15(10-22)20(30-21(14)18(9-13)28-3)12-5-6-16(17(8-12)27-2)31-32(24,25)26/h5-9,11,15,19-20,22-23H,10H2,1-4H3,(H,24,25,26)

InChI Key

NVWYKRUYJUCQLZ-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
Phenylsulfate
Arylsulfate
Benzofuran
Coumaran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140166)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	0.79	ALOGPS
logP	-0.86	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.26 m³·mol⁻¹	ChemAxon
Polarizability	46.98 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0140166

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 {4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000120575)

MOL for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000120575 ({4-[5-(2-hydroxy-1-methoxypropyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenyl}oxidanesulfonic acid)