ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid (CFc000141913)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:31 UTC

Chemfont ID

CFc000141913

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₂₇NO₁₂

Average Molecular Weight

545.497

Monoisotopic Molecular Weight

545.153325313

IUPAC Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(CO)O3)C(O)=C1C2=O

InChI Identifier

InChI=1S/C26H27NO12/c1-26(9-28)7-6-10-14(39-26)8-12-15(17(10)29)18(30)11-4-5-13(22(36-3)16(11)27(12)2)37-25-21(33)19(31)20(32)23(38-25)24(34)35/h4-8,19-21,23,25,28-29,31-33H,9H2,1-3H3,(H,34,35)

InChI Key

WXCNVVBAUOXFMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Phenolic glycoside
Chromenopyridine
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
Dihydroquinolone
O-glycosyl compound
Dihydroquinoline
Benzopyran
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Pyran
Oxane
Hydroxy acid
Monosaccharide
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous acid
Vinylogous amide
Secondary alcohol
Azacycle
Oxacycle
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
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	1.23 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.91	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	195.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.33 m³·mol⁻¹	ChemAxon
Polarizability	54.31 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	No	ChemAxon

External Links

HMDB ID

HMDB0161505

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-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid (CFc000141913)

MOL for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000141913 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(hydroxymethyl)-10-methoxy-2,11-dimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl]oxy}oxane-2-carboxylic acid)