ChemFOnt: Showing chemical card for 3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid (CFc000134761)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:17 UTC

Chemfont ID

CFc000134761

Molecule Identification

Common Name

3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid

Definition

3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic 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 3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoate	Generator
3-[(3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulphooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoate	Generator
3-[(3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulphooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid	Generator

Chemical Formula

C₂₉H₃₀O₂₀S

Average Molecular Weight

730.6

Monoisotopic Molecular Weight

730.10511454

IUPAC Name

3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid

Traditional Name

3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid

CAS Registry Number

Not Available

SMILES

OCC1(O)COC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C29H30O20S/c30-10-29(39)11-44-28(26(29)49-50(40,41)42)48-25-24(38)23(37)19(9-43-21(36)8-20(34)35)47-27(25)45-14-5-15(32)22-16(33)7-17(46-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-39H,8-11H2,(H,34,35)(H,40,41,42)

InChI Key

KZRYYBBQHBKHBN-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Sulfuric acid ester
Alkyl sulfate
1,3-dicarbonyl compound
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
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	5.85 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-2.4	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	311.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	157.22 m³·mol⁻¹	ChemAxon
Polarizability	67.37 Å³	ChemAxon
Number of Rings	5	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

HMDB0154353

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 3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid (CFc000134761)

MOL for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D MOL for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D SDF for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D-SDF for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

PDB for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D PDB for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

SMILES for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

INCHI for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

Structure for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)

3D Structure for CFc000134761 (3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-{[4-hydroxy-4-(hydroxymethyl)-3-(sulfooxy)oxolan-2-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid)