ChemSpider 2D Image | (+)-Aphidicolin | C20H34O4

(+)-Aphidicolin

  • Molecular FormulaC20H34O4
  • Average mass338.482 Da
  • Monoisotopic mass338.245697 Da
  • ChemSpider ID10280269
  • defined stereocentres - 8 of 8 defined stereocentres


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

(+)-Aphidicolin
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5,13-diol [German] [ACD/IUPAC Name]
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol [ACD/IUPAC Name]
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxyméthyl)-2,6-diméthyltétracyclo[10.3.1.01,10.02,7]hexadécane-5,13-diol [French] [ACD/IUPAC Name]
(3a,4a,5a,17a)-3,17-Dihydroxy-4-methyl-9,15-cyclo- C,18-dinor-14,15-secoandrostane-4,17-dimethanol
(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,4aR,6aS,8R,9R,11aS,11bS)- [ACD/Index Name]
APHIDICOLIN [Wiki]
UNII:6B3F8QW8TU
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-Bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.0[1,10].0[2,7]]hexadecane-5,13-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:2766 [DBID]
A0781_SIAL [DBID]
AIDS014876 [DBID]
AIDS-014876 [DBID]
Bio1_000159 [DBID]
Bio1_000648 [DBID]
Bio1_001137 [DBID]
Bio2_000158 [DBID]
Bio2_000638 [DBID]
BRN 4689958 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      DNA polymerase ?, ? and ? inhibitor Tocris Bioscience 5736
      DNA polymerase ?, ? and ? inhibitor. Exhibits selectivity over DNA polymerase ? and ?. Antimitotic, antibiotic and antiviral. Tocris Bioscience 5736
      DNA polymerase alpha, delta and epsilon inhibitor. Exhibits selectivity over DNA polymerase beta and gamma. Antimitotic, antibiotic and antiviral. Tocris Bioscience 5736
      Enzymes Tocris Bioscience 5736
      Polymerases Tocris Bioscience 5736
      RNA/DNA Polymerase Tocris Bioscience 5736

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.6±6.0 kJ/mol
Flash Point: 230.4±24.7 °C
Index of Refraction: 1.586
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.44
ACD/KOC (pH 5.5): 312.26
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.44
ACD/KOC (pH 7.4): 312.26
Polar Surface Area: 81 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 276.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.92E-010 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):  105.1
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2494.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-009  atm-m3/mole
   Group Method:   3.46E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -7.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3269
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0826  (months      )
   Biowin4 (Primary Survey Model) :   3.1340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7663
   Biowin6 (MITI Non-Linear Model):   0.4096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0120
 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):  2.56E-008 Pa (1.92E-010 mm Hg)
  Log Koa (Koawin est  ): 9.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  0.000785 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9082 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3713
      Log Koc:  3.570 

 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 = 0.959 (BCF = 9.094)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.974E+005  hours   (4.156E+004 days)
    Half-Life from Model Lake : 1.088E+007  hours   (4.534E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.137           4.76         1000       
   Water     24.9            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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