ChemFOnt: Showing chemical card for 6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000134759)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:16 UTC

Chemfont ID

CFc000134759

Molecule Identification

Common Name

Definition

6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₅H₃₈O₂₃

Average Molecular Weight

826.666

Monoisotopic Molecular Weight

826.180387484

IUPAC Name

Traditional Name

6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1(O)COC(OC2C(O)C(O)C(COC(=O)C(C3OC(C(O)C(O)C3O)C(O)=O)C(O)=O)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C35H38O23/c36-9-35(51)10-53-34(29(35)45)58-28-23(42)21(40)18(8-52-32(50)20(30(46)47)26-24(43)22(41)25(44)27(57-26)31(48)49)56-33(28)54-13-5-14(38)19-15(39)7-16(55-17(19)6-13)11-1-3-12(37)4-2-11/h1-7,18,20-29,33-34,36-38,40-45,51H,8-10H2,(H,46,47)(H,48,49)

InChI Key

VYHVPGOCNHICHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Saccharolipid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
C-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
C-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Hydroxy acid
Pyran
Oxane
Tertiary alcohol
Tetrahydrofuran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carboxylic acid
Dialkyl ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
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	5.45 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	-2.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	375.65 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.74 m³·mol⁻¹	ChemAxon
Polarizability	76.19 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

HMDB0154351

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-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000134759)

MOL for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000134759 (6-{1-carboxy-2-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid)