ChemFOnt: Showing chemical card for 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol (CFc000114713)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:58 UTC

Chemfont ID

CFc000114713

Molecule Identification

Common Name

Definition

3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol is classified as a member of the 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol is considered to be a practically insoluble (in water) and a very weak acidic compound. 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol can be found in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅₆H₄₂O₁₀

Average Molecular Weight

874.942

Monoisotopic Molecular Weight

874.277797552

IUPAC Name

Traditional Name

CAS Registry Number

None

SMILES

[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C56H42O10/c57-36-18-16-33(17-19-36)55-49(35-24-38(59)26-39(60)25-35)51-41(53(63)44(62)29-47(51)66-55)20-14-30-15-21-45-42(22-30)50(56(64-45)32-10-5-2-6-11-32)43-27-40(61)28-46-52(43)48(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,48-50,54-63H/b20-14-

InChI Key

AQVZAGJIDKQXLL-ZHZULCJRSA-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
1-phenylcoumaran
Stilbene
Benzofuran
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134304)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00058 g/L	ALOGPS
logP	7.62	ALOGPS
logP	11.68	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	251.25 m³·mol⁻¹	ChemAxon
Polarizability	91.27 Å³	ChemAxon
Number of Rings	11	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

HMDB0134304

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-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol (CFc000114713)

MOL for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D MOL for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D SDF for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D-SDF for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

PDB for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D PDB for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

SMILES for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

INCHI for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

Structure for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D Structure for CFc000114713 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)