ChemFOnt: Showing chemical card for (4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid (CFc000131358)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:25 UTC

Chemfont ID

CFc000131358

Molecule Identification

Common Name

(4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid

Definition

(4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[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-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{4,5,6,6'-tetrahydroxy-4'-[(e)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonate	Generator
(4-{4,5,6,6'-tetrahydroxy-4'-[(e)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulphonate	Generator
(4-{4,5,6,6'-tetrahydroxy-4'-[(e)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₉H₂₀O₁₂S

Average Molecular Weight

592.53

Monoisotopic Molecular Weight

592.067547258

IUPAC Name

(4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid

Traditional Name

(4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=CC2=C1C1(C(OC3=C1C(O)=C(O)C(O)=C3)C1=CC=C(OS(O)(=O)=O)C=C1)C(=O)O2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C29H20O12S/c30-17-7-2-14(3-8-17)1-4-16-11-18(31)12-21-23(16)29(28(35)40-21)24-22(13-20(32)25(33)26(24)34)39-27(29)15-5-9-19(10-6-15)41-42(36,37)38/h1-13,27,30-34H,(H,36,37,38)/b4-1+

InChI Key

BPRHZHSRDBVDLU-DAFODLJHSA-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
Phenylsulfate
Arylsulfate
Coumaran
Benzofuran
Phenoxy compound
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	2.78	ALOGPS
logP	4.58	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	146.5 m³·mol⁻¹	ChemAxon
Polarizability	56.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0150949

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-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid (CFc000131358)

MOL for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

PDB for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

SMILES for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

INCHI for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

Structure for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000131358 ((4-{4,5,6,6'-tetrahydroxy-4'-[(E)-2-(4-hydroxyphenyl)ethenyl]-2'-oxo-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-yl}phenyl)oxidanesulfonic acid)