ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid (CFc000155726)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:17 UTC

Chemfont ID

CFc000155726

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-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-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₄₂N₂O₁₆

Average Molecular Weight

830.796

Monoisotopic Molecular Weight

830.25343328

IUPAC Name

Traditional Name

3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxoacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C3C(OC4=C3C3=C(C(O)=C4)C(=O)C4=C(N3C)C(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C4)C(C)(C)O)=C(OC)C=C1N2C

InChI Identifier

InChI=1S/C42H42N2O16/c1-42(2,54)39-27(26-21(56-6)13-17-23(33(26)48)31(46)16-11-12-20(55-5)37(57-7)29(16)43(17)3)25-22(58-39)14-18(45)24-30(25)44(4)28-15(32(24)47)9-8-10-19(28)59-41-36(51)34(49)35(50)38(60-41)40(52)53/h8-14,27,34-36,38-39,41,45,48-51,54H,1-7H3,(H,52,53)

InChI Key

IARRAQPJIOBYFU-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

Phenolic glycoside
Acridone
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Dihydroquinolone
Glycosyl compound
Dihydroquinoline
Coumaran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyridine
Pyran
Oxane
Monosaccharide
Hydroxy acid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.2 g/L	ALOGPS
logP	2.97	ALOGPS
logP	3.69	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	254.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	208.56 m³·mol⁻¹	ChemAxon
Polarizability	83.16 Å³	ChemAxon
Number of Rings	8	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

HMDB0175318

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-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid (CFc000155726)

MOL for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000155726 (3,4,5-trihydroxy-6-{[5-hydroxy-1-(1-hydroxy-3,5,6-trimethoxy-10-methyl-9-oxo-9,10-dihydroacridin-2-yl)-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-10-yl]oxy}oxane-2-carboxylic acid)