ChemSpider 2D Image | (2R,4aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid | C29H38O4

(2R,4aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid

  • Molecular FormulaC29H38O4
  • Average mass450.610 Da
  • Monoisotopic mass450.277008 Da
  • ChemSpider ID26232127

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R,4aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picencarbonsäure [German] [ACD/IUPAC Name]
(2R,4aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid [ACD/IUPAC Name]
2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, (2R,4aS,12bR,14aS,14bR)- [ACD/Index Name]
Acide (2R,4aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexaméthyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tétradécahydro-2-picènecarboxylique [French] [ACD/IUPAC Name]
(9b,13a,14b,20a)-3-Hydroxy-9,13-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid
[34157-83-0] [RN]
Toxins, extracted from living sources, solid, n.o.s. (Celastrol)
YJ7900000

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

UN3462 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-?-induced NF?B activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 ?M). Tocris Bioscience 3203
      Antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-?-induced NF?B activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 ?M). Tocris Bioscience 3203
      Antioxidant and anti-inflammatory agent. Potently inhibits lipid peroxidation in mitochondria and inhibits TNF-alpha-induced NFkappaB activation. Also shown to inhibit topoisomerase II activity in vitro (IC50 = 7.41 muM). Tocris Bioscience 3203
      Cell Biology Tocris Bioscience 3203
      Cytokine and NF-kB Signaling Tocris Bioscience 3203
      Inhibits TNF-?-induced NF-?B activation Tocris Bioscience 3203
      Inhibits TNF-alpha-induced NF-kappaB activation Tocris Bioscience 3203
      NF-kB/IkB Tocris Bioscience 3203
      Signal Transduction Tocris Bioscience 3203

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 358.3±28.0 °C
Index of Refraction: 1.602
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 11792.24
ACD/KOC (pH 5.5): 16974.25
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 178.55
ACD/KOC (pH 7.4): 257.02
Polar Surface Area: 75 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 372.7±5.0 cm3

Click to predict properties on the Chemicalize site


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