ChemFOnt: Showing chemical card for [4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid (CFc000127935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:04 UTC

Chemfont ID

CFc000127935

Molecule Identification

Common Name

[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid

Definition

[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on [4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-(5-Hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonate	Generator
[4-(5-Hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulphonate	Generator
[4-(5-Hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₀O₁₃S

Average Molecular Weight

512.44

Monoisotopic Molecular Weight

512.062461878

IUPAC Name

[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid

Traditional Name

[4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(OS(O)(=O)=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O13S/c22-7-15-18(25)19(26)20(27)21(33-15)32-11-5-13(23)16-14(6-11)31-8-12(17(16)24)9-1-3-10(4-2-9)34-35(28,29)30/h1-6,8,15,18-23,25-27H,7H2,(H,28,29,30)

InChI Key

ZXPOVBIWDLEPSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Hexose monosaccharide
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Arylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Sulfuric acid ester
Sulfate-ester
Pyran
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147526)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.82 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-1.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.82 m³·mol⁻¹	ChemAxon
Polarizability	47.57 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

HMDB0147526

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-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid (CFc000127935)

MOL for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

PDB for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

SMILES for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

INCHI for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

Structure for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000127935 ([4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)