ChemSpider 2D Image | (1alpha,3alpha,6alpha,14alpha,15alpha,16beta,17xi)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate | C33H45NO11

(1α,3α,6α,14α,15α,16β,17ξ)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate

  • Molecular FormulaC33H45NO11
  • Average mass631.711 Da
  • Monoisotopic mass631.299255 Da
  • ChemSpider ID24608534

  • defined stereocentres - 12 of 15 defined stereocentres

More details:

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

(1α,3α,6α,14α,15α,16β,17ξ)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,3α,6α,14α,15α,16β,17ξ)-8-Acetoxy-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,3α,6α,14α,15α,16β,17ξ)- [ACD/Index Name]
Benzoate de (1α,3α,6α,14α,15α,16β,17ξ)-8-acétoxy-3,13,15-trihydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-20-méthylaconitan-14-yle [French] [ACD/IUPAC Name]
2752-64-9 [RN]
mesaconitine
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Mesaconitine is the main active component of genus aconitum plants. MedChem Express
      Mesaconitine is the main active component of genus aconitum plants.; IC50 value:; Target: ; in vitro: In HUVECs, 30 microM mesaconitine increased the [Ca(2+)](i) level in the presence of extracellular CaCl(2) and NaCl, and the response was inhibited by KBR7943. MedChem Express HY-N0724
      Mesaconitine is the main active component of genus aconitum plants.;IC50 value:;Target: ;In vitro: In HUVECs, 30 microM mesaconitine increased the [Ca(2+)](i) level in the presence of extracellular CaCl(2) and NaCl, and the response was inhibited by KBR7943. Mesaconitine increased intracellular Na(+) concentration level in HUVECs. The [Ca(2+)](i) response by mesaconitine was inhibited by 100 microM D-tubocurarine [1]. Mesaconitine at 30 microM inhibited 3 microM phenylephrine-induced contraction in the endothelium-intact, but not endothelium-denuded, aortic rings [2]. MA promoted the alpha-MT-induced decrease in NE levels in hippocampus, medulla oblongata plus pons and spinal cord [3]. MedChem Express HY-N0724
      Others MedChem Express HY-N0724

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

Density: 1.4±0.1 g/cm3
Boiling Point: 708.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.4±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 63.52
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.97
ACD/KOC (pH 7.4): 109.46
Polar Surface Area: 153 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 452.2±5.0 cm3

Click to predict properties on the Chemicalize site


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