ChemSpider 2D Image | bikaverin | C20H14O8

bikaverin

  • Molecular FormulaC20H14O8
  • Average mass382.320 Da
  • Monoisotopic mass382.068878 Da
  • ChemSpider ID4445045

More details:

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

10H-Benzo[b]xanthene-7,10,12-trione, 6,11-dihydroxy-3,8-dimethoxy-1-methyl- [ACD/Index Name]
33390-21-5 [RN]
6,11-Dihydroxy-3,8-dimethoxy-1-methyl-10H-benzo[b]xanthen-7,10,12-trion [German] [ACD/IUPAC Name]
6,11-Dihydroxy-3,8-dimethoxy-1-methyl-10H-benzo[b]xanthene-7,10,12-trione [ACD/IUPAC Name]
6,11-Dihydroxy-3,8-diméthoxy-1-méthyl-10H-benzo[b]xanthène-7,10,12-trione [French] [ACD/IUPAC Name]
bikaverin
10H-Benzo(b)xanthene-7,10,12-trione, 6,11-dihydroxy-3,8-dimethoxy-1-methyl-
10H-Benzo[b]xanthene-7,10, 12-trione, 6,11-dihydroxy-3,8-dimethoxy-1-methyl-
5-18-05-00692 [Beilstein]
5-18-05-00692 (Beilstein Handbook Reference) [Beilstein]
More...

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

BRN 0358013 [DBID]
C10306 [DBID]
F1N6BX58PJ [DBID]
NCI60_001795 [DBID]
NSC 215139 [DBID]
NSC215139 [DBID]
  • Miscellaneous

    • Chemical Class:

      A organic heterotetracyclic compound that is 10<element>H</element>-benzo[<ital>b</ital>]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. ChEBI CHEBI:3096
      A organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and ; 8 and a methyl group at positi on 1. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3096
      A organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. ChEBI CHEBI:3096

    • Bio Activity:

      Antibiotic with many biological actions Hello Bio [HB3801]
      Antibiotic. Antiprotozoal. Antifungal. Anticancer. ATP synthesis inhibitior. Haemolytic agent. Antioomycete. Spermidine-induced autoactivation inhibitor. Plasma hyaluronan-binding protein (PHBP) inhibitor (active form). Hello Bio [HB3801]
      Antibiotics Hello Bio [HB3801]
      Cell signaling/Antibiotics/ Antivirals / antibacterials / immunomodulators Hello Bio [HB3801]
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 719.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 263.3±26.4 °C
Index of Refraction: 1.712
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 12.88
ACD/KOC (pH 5.5): 81.63
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 85.1±5.0 dyne/cm
Molar Volume: 236.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09239
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.175 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.225E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -14.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7888
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1998  (months      )
   Biowin4 (Primary Survey Model) :   3.3848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5132
   Biowin6 (MITI Non-Linear Model):   0.1322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8747
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 19.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  7.29E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.3334 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.156 (BCF = 143.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+013  hours   (9.191E+011 days)
    Half-Life from Model Lake : 2.406E+014  hours   (1.003E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000146        1.48         1000       
   Water     6.88            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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