ChemSpider 2D Image | Hypericin | C30H16O8

Hypericin

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

More details:

Featured data source
The Merck Index Online

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]
1917913 [Beilstein]
208-941-0 [EINECS]
4,5,7,4',5',7'-Hexahydroxy-2,2'-dimethylnaphthodianthrone
548-04-9 [RN]
7V2F1075HD
Cyclo werrol
CYCLOSAN
More...

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]
More...
  • Spectroscopy
  • 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) Alfa Aesar H26425
      299-301 °C Indofine [020468S] , [020468S]
      300 °C (Decomposes) FooDB FDB012603

    • Experimental Solubility:

      1 M NaOH: 10 mg/mL CSDeposition Service [020468S]
      1 M NaOH: 10 mg/mL Indofine [020468S]
      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
      36 Alfa Aesar H26425
      H302 Alfa Aesar H26425
      P264-P270-P301+P312-P330-P501a Alfa Aesar H26425
      Warning Alfa Aesar H26425
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H26425

    • Compound Source:

      hypericin biosynthesis PlantCyc CPD-9562
      Linum usitatissimum PlantCyc CPD-9562

    • Bio Activity:

      Broad Spectrum Protein Kinase Inhibitors Tocris Bioscience 1520
      Enzymes Tocris Bioscience 1520
      Imaging, dyes, stains & labels/Labels, stains & dyes Hello Bio HB3934
      Inhibits tyrosine kinases Tocris Bioscience 1520
      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
      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
      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 muM) and is preferentially cytotoxic to tumor cells upon stimulation by visible light. Tocris Bioscience 1520
      Photosensitive compound with bright red fluorescence emission (λmax = 594 nm). Inhibits PKC and other kinases. Also inactivates enveloped viruses (including HIV). Shows anticancer, antiviral and antidepressant action. Also induces apoptosis and necrosis. Hello Bio HB3934
      Photosensitive compound. Shows anticancer, antiviral and antidepressant action. Hello Bio HB3934
      protohypericin + a reduced electron acceptor + oxygen -> hypericin + an oxidized electron acceptor + 2 H2O PlantCyc CPD-9562

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

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


Advertisement