ChemFOnt: Showing chemical card for [4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid (CFc000146567)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:14 UTC

Chemfont ID

CFc000146567

Molecule Identification

Common Name

[4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid

Definition

[4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on [4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4,5-Dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonate	Generator
[4,5-Dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulphonate	Generator
[4,5-Dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₅H₂₈O₁₇S

Average Molecular Weight

632.54

Monoisotopic Molecular Weight

632.104720616

IUPAC Name

[4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid

Traditional Name

[4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxoxanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(=O)C3=C(O2)C=CC(O)=C3)C(OC2OC(COC3OCC(O)C(O)C3OS(O)(=O)=O)C(O)C(O)C2O)=C1

InChI Identifier

InChI=1S/C25H28O17S/c1-36-10-5-14-17(18(28)11-4-9(26)2-3-13(11)39-14)15(6-10)40-24-22(32)21(31)20(30)16(41-24)8-38-25-23(42-43(33,34)35)19(29)12(27)7-37-25/h2-6,12,16,19-27,29-32H,7-8H2,1H3,(H,33,34,35)

InChI Key

ANSPCKAASZTVEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Oxane
Benzenoid
Pyran
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Oxacycle
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	12.2 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-3	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.83 m³·mol⁻¹	ChemAxon
Polarizability	58.42 Å³	ChemAxon
Number of Rings	5	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

HMDB0166159

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-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid (CFc000146567)

MOL for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

3D MOL for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

3D SDF for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

PDB for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

3D PDB for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

SMILES for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

INCHI for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

Structure for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)

3D Structure for CFc000146567 ([4,5-dihydroxy-2-({3,4,5-trihydroxy-6-[(7-hydroxy-3-methoxy-9-oxo-9H-xanthen-1-yl)oxy]oxan-2-yl}methoxy)oxan-3-yl]oxidanesulfonic acid)