Cyclovirobuxine - analytical standard , CAS No.860-79-7

CAS: 860-79-7 Cat. No.: C117989 Formula: C₂₆H₄₆N₂O Molecular Weight: 402.364 EC Number: 632-924-0

GRADE & PURITY Analytical standard

Synonyms

AKOS015896107 | CYCLOVIROBUXINE D [WHO-DD] | 4,4,14-Trimethyl-3alpha,20-bis(methylamino)-9,19-cyclo-5alpha-pregnan-16-ol | SCHEMBL3385409 | Cyclovirobuxine D | NCGC00346606-01 | NCGC00346606-02 | NSC 91722 | s2402 | Cyclovirobuxin D (Bebuxine) | HUANWEIHU

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

An anti-atrial fibrillating agent

Specifications

Synonyms

AKOS015896107 | CYCLOVIROBUXINE D [WHO-DD] | 4,4,14-Trimethyl-3alpha,20-bis(methylamino)-9,19-cyclo-5alpha-pregnan-16-ol | SCHEMBL3385409 | Cyclovirobuxine D | NCGC00346606-01 | NCGC00346606-02 | NSC 91722 | s2402 | Cyclovirobuxin D (Bebuxine) | HUANWEIHU

Specifications & Purity

analytical standard

Biochemical and Physiological Mechanisms

Cyclovirobuxine D is an anti-atrial fibrillating agent. It induces release of endothelial nitric oxide.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Action Type

INHIBITOR

Names and Identifiers

• Pubchem Sid: 528776696
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528776696
• Canonical Smiles: CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC
• IUPAC Name: (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
• InChIKey: GMNAPBAUIVITMI-ABNIRSKTSA-N
• INCHI: 1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
• Isomeric 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)C)NC)C)C)O)NC
• Molecular Weight: 402.364
• Reaxy-Rn: 47748950
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47748950&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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: Triterpenoid - 22-azasteroid - 9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton - Steroidal alkaloid - Hydroxysteroid - 16-alpha-hydroxysteroid - 16-hydroxysteroid - Steroid - Azasteroid - Alkaloid or derivatives - Cyclic alcohol - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - 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: 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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.55
• Boil Point(°C): 495.7 °C
• Melt Point(°C): 219-222°C
• Molecular Weight: 402.700 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 402.361 Da
• Monoisotopic Mass: 402.361 Da
• Topological Polar Surface Area: 44.300 Ų
• Heavy Atom Count: 29
• 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