ChemSpider 2D Image | Cyclopiazonic acid | C20H20N2O3

Cyclopiazonic acid

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID21106432

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,11aS,11bR)-10-Acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-on [German] [ACD/IUPAC Name]
(6aR,11aS,11bR)-10-Acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one [ACD/IUPAC Name]
(6aR,11aS,11bR)-10-Acétyl-11-hydroxy-7,7-diméthyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one [French] [ACD/IUPAC Name]
9H-Pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6aR,11aS,11bR)- [ACD/Index Name]
Cyclopiazonic acid
&α;-cyclopiazonic acid
&α;-cyclopiazonic acid|NSC 117181
(2R,3S,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
(2R,3S,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
(6aR,11aS,11bR)-rel-10-Acetyl-2,6,6a,7,11a,11b-hexahydro-7,7-dimethyl-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one
More...

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

X9TLY4580Z [DBID]
NSC 117181 [DBID]
UN3462 [DBID]
UNII:X9TLY4580Z [DBID]
UNII-X9TLY4580Z [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO Tocris Bioscience 1235
      Soluble to 5 mM in ethanol and to 100 mM in DMSO Tocris Bioscience 1235
      Soluble to 5 mM in ethanol with gentle warming and to 100 mM in DMSO Tocris Bioscience 1235
  • Miscellaneous

    • Bio Activity:

      ATPase Tocris Bioscience 1235
      ATPases/GTPases Tocris Bioscience 1235
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1117]
      Cell signaling/Ca<sup>2+</sup> signaling/Ca<sup>2+</sup>-ATPase (SERCA) Hello Bio [HB1117]
      Cell-permeable, reversible inhibitor of sarcoplasmic reticulum Ca2+-ATPase. Tocris Bioscience 1235
      Enzymes Tocris Bioscience 1235
      Enzymes/ATPase / GTPase/Ca<sup>2+</sup>-ATPase (SERCA) Hello Bio [HB1117]
      Inhibitor of SERCA ATPase Tocris Bioscience 1235
      Potent sarcoplasmic reticulum Ca<sup>2+</sup> -ATPase 1a (SERCA1a) inhibitor. Also inhibits cell proliferation but is 40 times less potent than ochratoxin A (approx IC<sub>50</sub> = 52 &micro;M). Hello Bio [HB1117]
      Potent SERCA1a inhibitor Hello Bio [HB1117]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.715
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 56.63
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 70.8±5.0 dyne/cm
Molar Volume: 236.0±5.0 cm3

Click to predict properties on the Chemicalize site


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