ChemFOnt: Showing chemical card for [4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid (CFc000129996)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:15 UTC

Chemfont ID

CFc000129996

Molecule Identification

Common Name

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

Definition

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

Chemical Formula

C₂₈H₂₈O₁₆S

Average Molecular Weight

652.58

Monoisotopic Molecular Weight

652.109805996

IUPAC Name

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

Traditional Name

[4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-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(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C28H28O16S/c1-13(29)38-12-23-26(40-14(2)30)25(33)27(41-15(3)31)28(43-23)42-22-10-20-18(9-21(22)37-4)24(32)19(11-39-20)16-5-7-17(8-6-16)44-45(34,35)36/h5-11,23,25-28,33H,12H2,1-4H3,(H,34,35,36)

InChI Key

MBGKSONJEKYWGT-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
Tricarboxylic acid or derivatives
Phenoxy compound
Anisole
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Monosaccharide
Sulfate-ester
Oxane
Sulfuric acid monoester
Pyran
Heteroaromatic compound
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149587)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	1.65	ALOGPS
logP	-0.96	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	216.72 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	145.76 m³·mol⁻¹	ChemAxon
Polarizability	62.61 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

HMDB0149587

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-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid (CFc000129996)

MOL for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

PDB for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

SMILES for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

INCHI for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

Structure for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000129996 ([4-(7-{[3,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-4-hydroxyoxan-2-yl]oxy}-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid)