ChemSpider 2D Image | Arenobufagin | C24H32O6

Arenobufagin

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID20051196

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,5β,11α)-3,11,14-Trihydroxy-12-oxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,11α)-3,11,14-Trihydroxy-12-oxobufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,11α)-3,11,14-Trihydroxy-12-oxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
464-74-4 [RN]
5-[(1R,3aS,3bR,5aR,7S,9aS,9bS,10S,11aR)-3a,7,10-trihydroxy-9a,11a-dimethyl-11-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2H-pyran-2-one
5β-Bufa-20,22-dienolide, 3β,11α,14-trihydroxy-12-oxo-
Arenobufagin [Wiki]
Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3β,5β,11α)-
Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3β,5β,11α)- [ACD/Index Name]
5-((3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Arenobufagin is a natural bufadienolide from toad venom; has potent antineoplastic activity against HCC HepG2 cells as well as corresponding multidrug-resistant HepG2/ADM cells. MedChem Express
      Arenobufagin is a natural bufadienolide from toad venom; has potent antineoplastic activity against HCC HepG2 cells as well as corresponding multidrug-resistant HepG2/ADM cells.; IC50 value: ; Target: ; in vitro: arenobufagin induced mitochondria-mediated apoptosis in HCC cells, with decreasing mitochondrial potential, as well as increasing Bax/Bcl-2 expression ratio, Bax translocation from cytoso l to mitochondria. MedChem Express HY-N0876
      Arenobufagin is a natural bufadienolide from toad venom; has potent antineoplastic activity against HCC HepG2 cells as well as corresponding multidrug-resistant HepG2/ADM cells.;IC50 value: ;Target: ;In vitro: arenobufagin induced mitochondria-mediated apoptosis in HCC cells, with decreasing mitochondrial potential, as well as increasing Bax/Bcl-2 expression ratio, Bax translocation from cytosol to mitochondria. Arenobufagin also induced autophagy in HepG2/ADM cells. Autophagy-specific inhibitors (3-methyladenine, chloroquine and bafilomycin A1) or Beclin1 and Atg 5 small interfering RNAs (siRNAs) enhanced arenobufagin-induced apoptosis, indicating that arenobufagin-mediated autophagy may protect HepG2/ADM cells from undergoing apoptotic cell death [1]. arenobufagin inhibited vascular endothelial growth factor (VEGF)-induced viability, migration, invasion and tube formation in human umbilical vein endothelial cells (HUVECs) in vitro [2]. Arenobufagin blocked the Na+/K+ pump current MedChem Express HY-N0876
      Others MedChem Express HY-N0876

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 637.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 219.3±25.0 °C
Index of Refraction: 1.622
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.77
ACD/KOC (pH 5.5): 90.01
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 90.00
Polar Surface Area: 104 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 308.6±3.0 cm3

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