ChemSpider 2D Image | Hypericin | C30H16O8


  • Molecular FormulaC30H16O8
  • Average mass504.443 Da
  • Monoisotopic mass504.084503 Da
  • ChemSpider ID4444511

More details:

Featured data source

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

1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylen-7,14-dion [German] [ACD/IUPAC Name]
1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dione [ACD/IUPAC Name]
1,3,4,6,8,13-Hexahydroxy-10,11-diméthylphénanthro[1,10,9,8-opqra]pérylène-7,14-dione [French] [ACD/IUPAC Name]
548-04-9 [RN]
Hypericin [Wiki]
Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10,11-dimethyl- [ACD/Index Name]
1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro [1,10,9,8-opqra]perylene-7,14-dione P-conformer

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

DRG 0113 [DBID]
56690_FLUKA [DBID]
AIDS000117 [DBID]
AIDS-000117 [DBID]
AIDS052002 [DBID]
AIDS-052002 [DBID]
C07606 [DBID]
DRG-0113 [DBID]
NCI60_003879 [DBID]
NCI60_006799 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      299-301 °C CSDeposition Service [020468S]
      299-301 °C Indofine [020468S]
      320 °C (Decomposes) Alfa Aesar
      320 °C (Decomposes) LKT Labs [H9861]
      320 °C (Decomposes) Alfa Aesar H26425
      301 °C Biosynth Q-100618
    • Experimental Boiling Point:

      1 °C Biosynth Q-100618
    • Experimental Solubility:

      1 M NaOH: 10 mg/mL CSDeposition Service [020468S]
      1 M NaOH: 10 mg/mL Indofine [020468S]
      Soluble in DMSO, organic bases or alkaline aqueous solutions. LKT Labs [H9861]
      Soluble to 10 mM in ethanol and to 50 mM in DMSO Tocris Bioscience 1520
      Soluble to 10 mM in ethanol with gentle warming and to 50 mM in DMSO Tocris Bioscience 1520
  • Miscellaneous
    • Safety:

      22 Alfa Aesar H26425
      22-43 LKT Labs [H9861]
      36 Alfa Aesar H26425
      Danger Biosynth Q-100618
      GHS06 Biosynth Q-100618
      H301 H317 LKT Labs [H9861]
      H301; H317 Biosynth Q-100618
      H302 Alfa Aesar H26425
      None LKT Labs [H9861]
      P264-P270-P301+P312-P330-P501a Alfa Aesar H26425
      P280; P301+P310 Biosynth Q-100618
      Warning Alfa Aesar H26425
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H26425
      Xn LKT Labs [H9861]
    • Bio Activity:

      Inhibits tyrosine kinases Tocris Bioscience 1520
      Photosensitive antiviral, anticancer and antidepressant agent derived from Hypericum perforatum (St John's wort). Inactivates enveloped viruses (including HIV), inhibits tyrosine kinases (IC50 = 7.5 ? M) and is preferentially cytotoxic to tumor cells upon stimulation by visible light. Tocris Bioscience 1520

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 930.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.9±3.0 kJ/mol
Flash Point: 530.1±30.8 °C
Index of Refraction: 2.131
Molar Refractivity: 142.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 3
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 7.87
ACD/BCF (pH 5.5): 555802.81
ACD/KOC (pH 5.5): 445036.91
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 101610.36
ACD/KOC (pH 7.4): 81360.44
Polar Surface Area: 156 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 150.3±3.0 dyne/cm
Molar Volume: 263.4±3.0 cm3

Click to predict properties on the Chemicalize site

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