Anonaine , CAS No.1862-41-5

CAS: 1862-41-5 Cat. No.: A1351051 PubChem CID: 160597

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Specifications

Storage

Store at -20°C

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Aktionsart

INHIBITOR

Namen und Kennungen

• Kanonisches Lächeln: C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
• IUPAC Name: (12R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
• InChIKey: VZTUKBKUWSHDFM-CYBMUJFWSA-N
• INCHI: 1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1
• Isomere SMILES: C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5
• Alternative CAS-Nummer: 1862-41-5
• PubChem CID: 160597
• MeSH-Eintrag: anonaine;anonaine hydrochloride;anonaine, (S)-isomer

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Klasse Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Klasse: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Tetrahydroisoquinolines Naphthalenes Benzodioxoles Aralkylamines Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - Naphthalene - Quinoline - Tetrahydroisoquinoline - Benzodioxole - Aralkylamine - Benzenoid - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary aliphatic amine - Acetal - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• External Descriptors: Isoquinoline alkaloids

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 265.310 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 265.11 Da
• Monoisotopic Mass: 265.11 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 387.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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