ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid (CFc000131454)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:34 UTC

Chemfont ID

CFc000131454

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic 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 3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{3-[(e)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₅H₂₈O₁₃

Average Molecular Weight

656.596

Monoisotopic Molecular Weight

656.152990962

IUPAC Name

3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=CC2=C1C1(C(OC3=CC(O)=CC(O)=C13)C1=CC=CC=C1)C(=O)O2)C1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C35H28O13/c36-19-12-18(10-9-16-5-4-8-21(11-16)45-33-29(41)27(39)28(40)30(48-33)32(42)43)25-23(14-19)47-34(44)35(25)26-22(38)13-20(37)15-24(26)46-31(35)17-6-2-1-3-7-17/h1-15,27-31,33,36-41H,(H,42,43)/b10-9+

InChI Key

MRUUCTKPEAYDTL-MDZDMXLPSA-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-o-glucuronide
O-glucuronide
Stilbene
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Benzofuran
Coumaran
Styrene
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Dicarboxylic acid or derivatives
Oxane
Pyran
Hydroxy acid
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Polyol
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	0.041 g/L	ALOGPS
logP	3.88	ALOGPS
logP	3.72	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.55 m³·mol⁻¹	ChemAxon
Polarizability	63.64 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

HMDB0151045

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 3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid (CFc000131454)

MOL for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000131454 (3,4,5-trihydroxy-6-{3-[(E)-2-{4',6,6'-trihydroxy-2-oxo-2'-phenyl-2H,2'H-3,3'-spirobi[[1]benzofuran]-4-yl}ethenyl]phenoxy}oxane-2-carboxylic acid)