Picrasidine I , CAS No.100234-59-1

CAS: 100234-59-1 Cat. No.: P1049429 PubChem CID: 5324360

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C=C
• IUPAC Name: 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol
• InChIKey: JOHWQLSNGRWJRK-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3
• Isómeros SMILES: COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C=C
• PubChem CID: 5324360
• Términos de entrada MeSH: picrasidine I

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Clase Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Clase: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines Hydroxyindoles Indoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Beta-carboline - Pyridoindole - Hydroxyindole - Indole - Indole or derivatives - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Pyridine - Heteroaromatic compound - Pyrrole - Azacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as harmala alkaloids. These 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 240.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.09 Da
• Monoisotopic Mass: 240.09 Da
• Topological Polar Surface Area: 58.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1