ChemFOnt: Showing chemical card for {[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid (CFc000149403)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:31:12 UTC

Chemfont ID

CFc000149403

Molecule Identification

Common Name

{[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid

Definition

{[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review a significant number of articles have been published on {[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonate	Generator
{[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulphonate	Generator
{[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₉H₁₈O₉S

Average Molecular Weight

422.4

Monoisotopic Molecular Weight

422.067153334

IUPAC Name

{[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid

Traditional Name

[4-(1,6-dihydroxy-3-methoxy-9-oxoxanthen-2-yl)-2-methylbut-2-en-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1CC=C(C)COS(O)(=O)=O)C(=O)C1=C(O2)C=C(O)C=C1

InChI Identifier

InChI=1S/C19H18O9S/c1-10(9-27-29(23,24)25)3-5-12-14(26-2)8-16-17(18(12)21)19(22)13-6-4-11(20)7-15(13)28-16/h3-4,6-8,20-21H,5,9H2,1-2H3,(H,23,24,25)

InChI Key

MYGNHVIPLBOGGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Chromone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Pyran
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	0.23 g/L	ALOGPS
logP	1.32	ALOGPS
logP	1.37	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.25 m³·mol⁻¹	ChemAxon
Polarizability	41.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0168995

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-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid (CFc000149403)

MOL for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D MOL for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D SDF for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

PDB for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D PDB for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

SMILES for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

INCHI for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

Structure for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D Structure for CFc000149403 ({[4-(1,6-dihydroxy-3-methoxy-9-oxo-9H-xanthen-2-yl)-2-methylbut-2-en-1-yl]oxy}sulfonic acid)