ChemFOnt: Showing chemical card for 6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000134190)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:22 UTC

Chemfont ID

CFc000134190

Molecule Identification

Common Name

Definition

6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton. Based on a literature review very few articles have been published on 6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₄H₄₀O₂₂

Average Molecular Weight

800.672

Monoisotopic Molecular Weight

800.201122928

IUPAC Name

Traditional Name

6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C(OC2=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=C1)=CC1=CC(O)=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C34H40O22/c1-9-19(37)22(40)26(44)32(50-9)55-29-17(8-35)54-33(28(46)25(29)43)51-11-6-13(49-2)18-14(7-11)52-16(21(18)39)5-10-3-12(36)20(38)15(4-10)53-34-27(45)23(41)24(42)30(56-34)31(47)48/h3-7,9,17,19,22-30,32-38,40-46H,8H2,1-2H3,(H,47,48)

InChI Key

MTOJFBWTFNJYQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone o-glycosides. These are aurone flavonoids containing a carbohydrate moiety O-glycosidically bound to the aurone skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Aurone O-glycosides

Alternative Parents

Substituents

Aurone-6-o-glycoside
Aurone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzofuran
Coumaran
Anisole
Phenoxy compound
Catechol
Aryl ketone
Phenol ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Hydroxy acid
Secondary alcohol
Ketone
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Primary alcohol
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	4.51 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-3.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.46 m³·mol⁻¹	ChemAxon
Polarizability	76.36 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0153782

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 6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000134190)

MOL for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000134190 (6-{5-[(6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene)methyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)