ChemFOnt: Showing chemical card for 6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000127017)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:54:40 UTC

Chemfont ID

CFc000127017

Molecule Identification

Common Name

6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

C₃₃H₃₈O₂₂

Average Molecular Weight

786.645

Monoisotopic Molecular Weight

786.185472864

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(OC3OC(C(O)C(O)C3O)C(O)=O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H38O22/c34-6-15-19(39)21(41)24(44)29(51-15)18-14(52-32-26(46)22(42)20(40)16(7-35)53-32)5-13-17(11(38)4-12(50-13)8-1-2-9(36)10(37)3-8)28(18)54-33-27(47)23(43)25(45)30(55-33)31(48)49/h1-5,15-16,19-27,29-30,32-37,39-47H,6-7H2,(H,48,49)

InChI Key

XIRHZSZIKZOITD-UHFFFAOYSA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Pyran
Monosaccharide
Hydroxy acid
Benzenoid
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146608)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	19.3 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-5.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	372.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.17 m³·mol⁻¹	ChemAxon
Polarizability	73.53 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

HMDB0146608

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-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000127017)

MOL for CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 CFc000127017 (6-{[2-(3,4-dihydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)