ChemSpider 2D Image | BRUCEIN A | C26H34O11

BRUCEIN A

  • Molecular FormulaC26H34O11
  • Average mass522.542 Da
  • Monoisotopic mass522.210083 Da
  • ChemSpider ID140665

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,13β,15β)-3,11,12-Trihydroxy-15-[(3-méthylbutanoyl)oxy]-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
25514-31-2 [RN]
BRUCEIN A
bruceine A
Methyl (11β,12α,13β,15β)-3,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,13β,15β)-3,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (11β,12α,13β,15β)- [ACD/Index Name]
14908-00-0 [RN]
Dihydrobrusatol
Dihydrobrusatol;NSC310616
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 310616 [DBID]
NSC310616 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Anti-infection MedChem Express HY-N0841
      Anti-infection; MedChem Express HY-N0841
      Antiparasitic MedChem Express HY-N0841
      Bruceine A(NSC310616; Dihydrobrusatol) is a natural quassinoid compound extracted from the dried fruits of Brucea javanica (L.); are potential candidates for the treatment of canine babesiosis. MedChem Express
      Bruceine A(NSC310616; Dihydrobrusatol) is a natural quassinoid compound extracted from the dried fruits of Brucea javanica (L.); are potential candidates for the treatment of canine babesiosis.; IC50 value:; Target: ; Bruceine A inhibited the in vitro growth of Babesia gibsoni in canine erythrocytes at lower concentration compared with the standard antibabesial drug diminazene aceturate and killed the parasites within 24 hr at a concentration of 25 nM. MedChem Express HY-N0841
      Bruceine A(NSC310616; Dihydrobrusatol) is a natural quassinoid compound extracted from the dried fruits of Brucea javanica (L.); are potential candidates for the treatment of canine babesiosis.;IC50 value:;Target: Bruceine A inhibited the in vitro growth of Babesia gibsoni in canine erythrocytes at lower concentration compared with the standard antibabesial drug diminazene aceturate and killed the parasites within 24 hr at a concentration of 25 nM. Oral administration of bruceine A at a dosage of 6.4 mg/kg/day for 5 days resulted in no clinical findings in a dog with normal ranges of hematological and biochemical values in the blood. Three dogs were infected with B. gibsoni and two of them were treated with bruceine A at a dosage of 6.4 mg/kg/day for 6 days from day 5 post-infection. MedChem Express HY-N0841

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

Density: 1.4±0.1 g/cm3
Boiling Point: 712.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.0±6.0 kJ/mol
Flash Point: 237.1±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.47
ACD/KOC (pH 5.5): 186.87
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.08
ACD/KOC (pH 7.4): 179.98
Polar Surface Area: 166 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 363.1±5.0 cm3

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