ChemFOnt: Showing chemical card for 6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000134490)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:51 UTC

Chemfont ID

CFc000134490

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₃₆H₃₄O₁₉

Average Molecular Weight

770.649

Monoisotopic Molecular Weight

770.169428875

IUPAC Name

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

Traditional Name

6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-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(OC2=C(OC3=C(C(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C36H34O19/c37-13-21-24(42)27(45)33(53-22(41)10-3-14-1-6-16(38)7-2-14)36(52-21)54-31-25(43)23-19(50-30(31)15-4-8-17(39)9-5-15)11-18(40)12-20(23)51-35-29(47)26(44)28(46)32(55-35)34(48)49/h1-12,21,24,26-29,32-33,35-40,42,44-47H,13H2,(H,48,49)/b10-3+

InChI Key

DBHXDUBMSRDLJW-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-3-o-glycoside
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Coumaric acid ester
Glucuronic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Styrene
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Phenol
Benzenoid
Monosaccharide
Pyran
Hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Enoate ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
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	0.45 g/L	ALOGPS
logP	1.67	ALOGPS
logP	0.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	308.89 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.86 m³·mol⁻¹	ChemAxon
Polarizability	74.54 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

HMDB0154082

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-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000134490)

MOL for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000134490 (6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)