ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid (CFc000131313)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:21 UTC

Chemfont ID

CFc000131313

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}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-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0,.0,.0,.0,]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₀H₃₂O₁₇

Average Molecular Weight

784.679

Monoisotopic Molecular Weight

784.16394957

IUPAC Name

3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0^{2,4}.0^{2,12}.0^{6,11}.0^{16,21}]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12CC(C3=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=CC(O)=C(O)C=C1O

InChI Identifier

InChI=1S/C40H32O17/c1-38-13-20(18-5-4-17(10-27(18)55-38)52-37-33(48)31(46)32(47)34(54-37)36(50)51)39-30(35(38)49)29-24(45)6-15(25-7-14-2-3-16(41)9-26(14)53-25)8-28(29)56-40(39,57-39)19-11-22(43)23(44)12-21(19)42/h2-12,20,30-34,37,41-48H,13H2,1H3,(H,50,51)

InChI Key

FRZSPXMOMQBQEM-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
4'-prenylated 2-arybenzofuran
3-prenylated flavan
3'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Chromane
1-benzopyran
Benzopyran
Hydroxyquinol derivative
Benzofuran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Fatty acyl
Pyran
Monosaccharide
Oxane
Furan
Heteroaromatic compound
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Oxirane
Ether
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	0.32 g/L	ALOGPS
logP	3.64	ALOGPS
logP	3.66	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	278.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	187.78 m³·mol⁻¹	ChemAxon
Polarizability	76.28 Å³	ChemAxon
Number of Rings	10	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

HMDB0150904

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-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid (CFc000131313)

MOL for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000131313 (3,4,5-trihydroxy-6-{[10-hydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-4-(2,4,5-trihydroxyphenyl)-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-18-yl]oxy}oxane-2-carboxylic acid)