ChemSpider 2D Image | Atractylenolide II | C15H20O2

Atractylenolide II

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID23326813

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aS,8aR,9aS)-3,8a-Dimethyl-5-methylen-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-on [German] [ACD/IUPAC Name]
(4aS,8aR,9aS)-3,8a-Dimethyl-5-methylene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one [ACD/IUPAC Name]
(4aS,8aR,9aS)-3,8a-Diméthyl-5-méthylène-4a,5,6,7,8,8a,9,9a-octahydronaphto[2,3-b]furan-2(4H)-one [French] [ACD/IUPAC Name]
73069-14-4 [RN]
Atractylenolide II
Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)- [ACD/Index Name]
(4aS,8aR,9aS)-3,8a-Dimethyl-4-methylidene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one
(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one
(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Atractylenolide II is a sesquiterpene compound isolated from the dried rhizome of Atractylodes macrocephala (Baizhu in Chinese); anti-proliferative activity.; IC50 value: 82.3 ?M(B16 melanoma cell, 48 h) [1]; Target: anticancer natural compound; in vitro: AT-II treatment for 48 h dose-dependently inhibited cell proliferation with an IC(50) of 82.3 ?M, and induced G1 phase cell cycle arrest. MedChem Express HY-N0202
      Others MedChem Express HY-N0202

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

Density: 1.1±0.1 g/cm3
Boiling Point: 378.0±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 158.7±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 66.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 394.22
ACD/KOC (pH 5.5): 2509.75
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 394.22
ACD/KOC (pH 7.4): 2509.75
Polar Surface Area: 26 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 212.8±5.0 cm3

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