ChemFOnt: Showing chemical card for {4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid (CFc000130004)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:16 UTC

Chemfont ID

CFc000130004

Molecule Identification

Common Name

{4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid

Definition

{4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-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-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonate	Generator
{4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulphonate	Generator
{4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₄H₂₄O₁₄S

Average Molecular Weight

568.5

Monoisotopic Molecular Weight

568.088676627

IUPAC Name

{4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxochromen-3-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC(C)=O)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C24H24O14S/c1-11(25)34-10-19-21(27)22(28)23(29)24(37-19)36-18-8-16-14(7-17(18)33-2)20(26)15(9-35-16)12-3-5-13(6-4-12)38-39(30,31)32/h3-9,19,21-24,27-29H,10H2,1-2H3,(H,30,31,32)

InChI Key

IXPMLJDTHJGWKV-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 o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Phenylsulfate
Arylsulfate
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Monosaccharide
Sulfate-ester
Oxane
Sulfuric acid monoester
Pyran
Organic sulfuric acid or derivatives
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149595)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.73 g/L	ALOGPS
logP	0.58	ALOGPS
logP	-1.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.45 m³·mol⁻¹	ChemAxon
Polarizability	53.78 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

HMDB0149595

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-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid (CFc000130004)

MOL for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000130004 ({4-[7-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-methoxy-4-oxo-4H-chromen-3-yl]phenyl}oxidanesulfonic acid)