ChemFOnt: Showing chemical card for 6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000133792)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:05:46 UTC

Chemfont ID

CFc000133792

Molecule Identification

Common Name

Definition

6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on 6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₄₄O₂₃

Average Molecular Weight

916.791

Monoisotopic Molecular Weight

916.227337677

IUPAC Name

6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=CC=C(O)C=C1)C(=O)OC1C(O)C(O)C(CO)OC1C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C42H44O23/c43-13-23-29(50)32(53)38(64-25(48)10-3-15-1-6-17(45)7-2-15)37(60-23)27-22(62-41-34(55)30(51)28(49)24(14-44)63-41)12-21(61-42-35(56)31(52)33(54)39(65-42)40(57)58)26-19(47)11-20(59-36(26)27)16-4-8-18(46)9-5-16/h1-12,23-24,28-35,37-39,41-46,49-56H,13-14H2,(H,57,58)/b10-3+

InChI Key

HLIMVNMIIZEWJE-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-5-o-glucuronide
Flavonoid-7-o-glycoside
Flavonoid c-glycoside
Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Monohydroxyflavonoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Coumaric acid ester
Glucuronic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Alkyl glycoside
Chromone
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Styrene
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Fatty acyl
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organooxygen compound
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	1.87 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-2.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	378.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	211.74 m³·mol⁻¹	ChemAxon
Polarizability	88.05 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

HMDB0153384

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-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000133792)

MOL for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000133792 (6-({8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)