ChemFOnt: Showing chemical card for 6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid (CFc000142309)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:04 UTC

Chemfont ID

CFc000142309

Molecule Identification

Common Name

6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid

Definition

6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review very few articles have been published on 6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylate	Generator
6-Hydroxy-1-{5-[(sulphooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylate	Generator
6-Hydroxy-1-{5-[(sulphooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid	Generator

Chemical Formula

C₁₇H₁₂N₂O₈S

Average Molecular Weight

404.35

Monoisotopic Molecular Weight

404.031436528

IUPAC Name

6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid

Traditional Name

6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=NC(C2=CC=C(COS(O)(=O)=O)O2)=C2NC3=C(C=C(O)C=C3)C2=C1

InChI Identifier

InChI=1S/C17H12N2O8S/c20-8-1-3-12-10(5-8)11-6-13(17(21)22)19-16(15(11)18-12)14-4-2-9(27-14)7-26-28(23,24)25/h1-6,18,20H,7H2,(H,21,22)(H,23,24,25)

InChI Key

ZTVVPCWZWZDUGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Hydroxyindole
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Pyridine
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Pyrrole
Furan
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen 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	0.23 g/L	ALOGPS
logP	0.91	ALOGPS
logP	-1.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	4.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.95 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.02 m³·mol⁻¹	ChemAxon
Polarizability	38.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161901

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 6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid (CFc000142309)

MOL for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D MOL for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D SDF for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D-SDF for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

PDB for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D PDB for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

SMILES for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

INCHI for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

Structure for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)

3D Structure for CFc000142309 (6-hydroxy-1-{5-[(sulfooxy)methyl]furan-2-yl}-9H-pyrido[3,4-b]indole-3-carboxylic acid)