ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid (CFc000146459)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:03 UTC

Chemfont ID

CFc000146459

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₀H₁₉NO₉

Average Molecular Weight

417.37

Monoisotopic Molecular Weight

417.105981196

IUPAC Name

3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=NC2=C1C(=O)C1=CC=CC=C1C2OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C20H19NO9/c1-7-6-10(22)21-12-11(7)13(23)8-4-2-3-5-9(8)17(12)29-20-16(26)14(24)15(25)18(30-20)19(27)28/h2-6,14-18,20,24-26H,1H3,(H,21,22)(H,27,28)

InChI Key

IRIWZMKUGBBABX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Benzoquinolines

Alternative Parents

Substituents

Benzoquinoline
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Naphthalene
Aryl ketone
Beta-hydroxy acid
Methylpyridine
Hydroxypyridine
Hydroxy acid
Oxane
Monosaccharide
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Polyol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen 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	2.81 g/L	ALOGPS
logP	0.36	ALOGPS
logP	0.85	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.69 m³·mol⁻¹	ChemAxon
Polarizability	38.72 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

HMDB0166051

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-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid (CFc000146459)

MOL for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000146459 (3,4,5-trihydroxy-6-({2-hydroxy-4-methyl-5-oxo-5H,10H-benzo[g]quinolin-10-yl}oxy)oxane-2-carboxylic acid)