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Search term: LOMFXKXCWNVMLI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | bundosine 391 | C16H15BrN4O3

bundosine 391

  • Molecular FormulaC16H15BrN4O3
  • Average mass391.219 Da
  • Monoisotopic mass390.032745 Da
  • ChemSpider ID26344601

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1282041-72-8 [RN]
bundosine 391
bunodosine 391
L-Histidine, N-[2-(6-bromo-1H-indol-3-yl)acetyl]- [ACD/Index Name]
N-[(6-Brom-1H-indol-3-yl)acetyl]-L-histidin [German] [ACD/IUPAC Name]
N-[(6-Bromo-1H-indol-3-yl)acetyl]-L-histidine [ACD/IUPAC Name]
N-[2-(6-Bromo-1H-indol-3-yl)acétyl]-L-histidine [French] [ACD/IUPAC Name]
BDS 391
  • Miscellaneous

    • Chemical Class:

      A <element>N</element>-acylamino acid that is <stereo>L</stereo>-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the s ea anemone <ital>Bunodosoma cangicum</ital>, it exhibits analgesic activity. ChEBI CHEBI:68296
      A N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it e xhibits analgesic activity. ChEBI CHEBI:68296

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

Density: 1.7±0.1 g/cm3
Boiling Point: 823.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 451.6±34.3 °C
Index of Refraction: 1.716
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 78.5±3.0 dyne/cm
Molar Volume: 233.6±3.0 cm3

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