ChemFOnt: Showing chemical card for (4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid (CFc000130195)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:33 UTC

Chemfont ID

CFc000130195

Molecule Identification

Common Name

(4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid

Definition

(4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on (4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonate	Generator
(4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulphonate	Generator
(4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₄₀H₄₂O₁₉S

Average Molecular Weight

858.82

Monoisotopic Molecular Weight

858.204100306

IUPAC Name

(4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid

Traditional Name

(4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC(OC2OC(CO)C(O)C(O)C2O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C40H42O19S/c41-16-28-32(45)34(47)36(49)39(57-28)54-25-12-21(13-26(15-25)55-40-37(50)35(48)33(46)29(17-42)58-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-23(44)14-27(30)56-38(31)19-5-9-24(10-6-19)59-60(51,52)53/h1-15,28-29,31-50H,16-17H2,(H,51,52,53)/b4-1-

InChI Key

XJIMWVLWPQGQAK-RJRFIUFISA-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
Stilbene glycoside
Phenolic glycoside
1-phenylcoumaran
Stilbene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Phenylsulfate
Arylsulfate
Coumaran
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Monocyclic benzene moiety
Monosaccharide
Oxane
Organic sulfuric acid or derivatives
Secondary alcohol
Polyol
Oxacycle
Acetal
Ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149786)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	204.32 m³·mol⁻¹	ChemAxon
Polarizability	83.85 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0149786

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-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid (CFc000130195)

MOL for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

PDB for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

SMILES for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

INCHI for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

Structure for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000130195 ((4-{3-[3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl}phenyl)oxidanesulfonic acid)