ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid (CFc000146571)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:15 UTC

Chemfont ID

CFc000146571

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic 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 3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₁₈O₁₁

Average Molecular Weight

434.353

Monoisotopic Molecular Weight

434.0849114

IUPAC Name

3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxoxanthen-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(OC3=C(C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C2=O)=C1

InChI Identifier

InChI=1S/C20H18O11/c1-28-8-5-10(21)13-12(6-8)30-11-3-2-7(4-9(11)14(13)22)29-20-17(25)15(23)16(24)18(31-20)19(26)27/h2-6,15-18,20-21,23-25H,1H3,(H,26,27)

InChI Key

KXMDITWOAUSQJC-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

Xanthone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
Anisole
Pyranone
Beta-hydroxy acid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
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	1.98 g/L	ALOGPS
logP	0.38	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.25 m³·mol⁻¹	ChemAxon
Polarizability	41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0166163

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 3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid (CFc000146571)

MOL for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000146571 (3,4,5-trihydroxy-6-[(8-hydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)oxy]oxane-2-carboxylic acid)