ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid (CFc000141903)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:30 UTC

Chemfont ID

CFc000141903

Molecule Identification

Common Name

3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-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-10-methoxy-2,2,11-trimethyl-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-10-methoxy-2,2,11-trimethyl-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-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₂₇NO₁₁

Average Molecular Weight

529.498

Monoisotopic Molecular Weight

529.158410693

IUPAC Name

3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-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-10-methoxy-2,2,11-trimethyl-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)(C)O3)C(O)=C1C2=O

InChI Identifier

InChI=1S/C26H27NO11/c1-26(2)8-7-10-14(38-26)9-12-15(17(10)28)18(29)11-5-6-13(22(35-4)16(11)27(12)3)36-25-21(32)19(30)20(31)23(37-25)24(33)34/h5-9,19-21,23,25,28,30-32H,1-4H3,(H,33,34)

InChI Key

SCDXVSQGPIWELI-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
2,2-dimethyl-1-benzopyran
Glycosyl compound
Dihydroquinolone
O-glycosyl compound
Benzopyran
1-benzopyran
Dihydroquinoline
Anisole
Alkyl aryl ether
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyridine
Hydroxy acid
Monosaccharide
Oxane
Pyran
Vinylogous acid
Vinylogous amide
Heteroaromatic compound
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Acetal
Carboxylic acid derivative
Ether
Carboxylic acid
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	0.9 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.96	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.79 m³·mol⁻¹	ChemAxon
Polarizability	53.36 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

HMDB0161495

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-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid (CFc000141903)

MOL for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000141903 (3,4,5-trihydroxy-6-[(5-hydroxy-10-methoxy-2,2,11-trimethyl-6-oxo-6,11-dihydro-2H-1-oxa-11-azatetracen-9-yl)oxy]oxane-2-carboxylic acid)