Cyclobuxine D , CAS No.2241-90-9

CAS: 2241-90-9 Cat. No.: C1306958 PubChem CID: 260437

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Specifications

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Type d'action

INHIBITOR

Noms et identifiants

• Sourires canoniques: CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC
• IUPAC Name: (1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
• InChIKey: BSNZFQANPMIOIU-WZBMPAQFSA-N
• INCHI: 1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1
• Isomères SMILES: C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC
• CAS alternatif: 2241-90-9
• PubChem CID: 260437
• Numéro NSC: 91720
• Termes d'entrée MeSH: cyclobuxine;cyclobuxine D

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Buxus alkaloids 16-alpha-hydroxysteroids Azasteroids and derivatives Alkaloids and derivatives Secondary alcohols Cyclic alcohols and derivatives Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic triterpenoid - Triterpenoid - 22-azasteroid - 9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton - Steroidal alkaloid - Hydroxysteroid - 16-hydroxysteroid - 16-alpha-hydroxysteroid - Azasteroid - Steroid - Alkaloid or derivatives - Cyclic alcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Steroidal 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

Propriétés chimiques et physiques

• Poids moléculaire: 386.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 386.33 Da
• Monoisotopic Mass: 386.33 Da
• Topological Polar Surface Area: 44.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 692.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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