ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid (CFc000131316)

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

CFc000131316

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]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-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0,.0,.0,.0,]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₀H₃₂O₁₇

Average Molecular Weight

784.679

Monoisotopic Molecular Weight

784.16394957

IUPAC Name

3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-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-4-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3(O)C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C=C1

InChI Identifier

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

InChI Key

RRANMVQIMSWPCB-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
Hydroxyflavonoid
5-hydroxyflavonoid
4-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromane
Benzopyran
1-benzopyran
Benzofuran
Phenoxy compound
Phenol ether
Phenol
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Hydroxy acid
Oxane
Monosaccharide
Heteroaromatic compound
Furan
Tertiary alcohol
Cyclic alcohol
Ketone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Oxirane
Carboxylic acid
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
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	0.47 g/L	ALOGPS
logP	2.98	ALOGPS
logP	3.38	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	278.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	187.05 m³·mol⁻¹	ChemAxon
Polarizability	75.88 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

HMDB0150907

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-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid (CFc000131316)

MOL for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000131316 (3,4,5-trihydroxy-6-{5-hydroxy-2-[10,12,18-trihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-13-oxo-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-4-yl]phenoxy}oxane-2-carboxylic acid)