ChemFOnt: Showing chemical card for [4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid (CFc000133600)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:05:27 UTC

Chemfont ID

CFc000133600

Molecule Identification

Common Name

[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid

Definition

[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on [4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4,5-Dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₂H₂₂O₁₄S

Average Molecular Weight

542.46

Monoisotopic Molecular Weight

542.073026562

IUPAC Name

[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxochromen-8-yl]oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OS(O)(=O)=O)=C(O)C(O)=C2O

InChI Identifier

InChI=1S/C22H22O14S/c1-33-9-4-2-3-8(5-9)11-6-10(24)13-16(26)18(28)17(27)14(20(13)34-11)21-22(36-37(30,31)32)19(29)15(25)12(7-23)35-21/h2-6,12,15,19,21-23,25-29H,7H2,1H3,(H,30,31,32)

InChI Key

OBTGQSXDRPXEQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
3p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
C-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Alkyl aryl ether
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Vinylogous acid
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Primary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	7.35 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-2.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.49 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	4	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

HMDB0153192

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 [4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid (CFc000133600)

MOL for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

PDB for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

SMILES for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

INCHI for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

Structure for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000133600 ([4,5-dihydroxy-6-(hydroxymethyl)-2-[5,6,7-trihydroxy-2-(3-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxan-3-yl]oxidanesulfonic acid)