ChemFOnt: Showing chemical card for 8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CFc000142292)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:03 UTC

Chemfont ID

CFc000142292

Molecule Identification

Common Name

8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

Definition

8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate	Generator

Chemical Formula

C₂₄H₂₂N₂O₁₁

Average Molecular Weight

514.443

Monoisotopic Molecular Weight

514.122359536

IUPAC Name

8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

Traditional Name

8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COCC1=CC=C(O1)C1=C2NC3=C(C=CC=C3OC3OC(C(O)C(O)C3O)C(O)=O)C2=CC(=N1)C(O)=O

InChI Identifier

InChI=1S/C24H22N2O11/c1-34-8-9-5-6-14(35-9)17-16-11(7-12(25-17)22(30)31)10-3-2-4-13(15(10)26-16)36-24-20(29)18(27)19(28)21(37-24)23(32)33/h2-7,18-21,24,26-29H,8H2,1H3,(H,30,31)(H,32,33)

InChI Key

BLYPVWSAMKIQGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Harman
Beta-carboline
Pyridoindole
Glucuronic acid or derivatives
O-glycosyl compound
Indole or derivatives
Indole
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alkaloid or derivatives
Beta-hydroxy acid
Pyridine
Dicarboxylic acid or derivatives
Pyran
Oxane
Benzenoid
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Furan
Pyrrole
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic nitrogen 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	0.46 g/L	ALOGPS
logP	1.22	ALOGPS
logP	-0.33	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.34	ChemAxon
pKa (Strongest Basic)	4.92	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.8 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.79 m³·mol⁻¹	ChemAxon
Polarizability	49.94 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0161884

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 8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid (CFc000142292)

MOL for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D MOL for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D SDF for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D-SDF for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

PDB for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D PDB for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

SMILES for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

INCHI for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

Structure for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D Structure for CFc000142292 (8-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid)