ChemFOnt: Showing chemical card for {4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000133793)

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

CFc000133793

Molecule Identification

Common Name

Definition

{4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic 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 {4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonate	Generator
{4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonate	Generator
{4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₆H₃₆O₂₀S

Average Molecular Weight

820.72

Monoisotopic Molecular Weight

820.152064733

IUPAC Name

{4-[(1E)-3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[(1E)-3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H36O20S/c37-13-23-29(44)31(46)35(55-25(42)10-3-15-1-8-18(9-2-15)56-57(48,49)50)34(52-23)27-22(53-36-32(47)30(45)28(43)24(14-38)54-36)12-20(41)26-19(40)11-21(51-33(26)27)16-4-6-17(39)7-5-16/h1-12,23-24,28-32,34-39,41,43-47H,13-14H2,(H,48,49,50)/b10-3+

InChI Key

YMNXGZDNXSECIX-XCVCLJGOSA-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
Flavonoid c-glycoside
Flavonoid-8-c-glycoside
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Glycosyl compound
Chromone
Phenylsulfate
O-glycosyl compound
C-glycosyl compound
Benzopyran
Arylsulfate
1-benzopyran
Styrene
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Pyran
Fatty acyl
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Organic sulfuric acid or derivatives
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	1.37 g/L	ALOGPS
logP	0.71	ALOGPS
logP	-2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	325.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	189.72 m³·mol⁻¹	ChemAxon
Polarizability	77.73 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

HMDB0153385

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 {4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000133793)

MOL for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000133793 ({4-[3-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)