ChemSpider 2D Image | Seocalcitol | C30H46O3

Seocalcitol

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID4450374

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4E)-6-Ethyl-6-hydroxy-1-methyl-2,4-octadien-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]et
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E,5E)-7-Ethyl-7-hydroxy-3,5-nonadien-2-yl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E,5E)-7-Ethyl-7-hydroxy-3,5-nonadien-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E,5E)-7-Éthyl-7-hydroxy-3,5-nonadién-2-yl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3E,5E)-7-Ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylenecyclohexane-1,3-diol (non-preferred name)
1,3-Cyclohexanediol, 5-((2E)-((1R,3aS,7aR)-1-((1R,2E,4E)-6-ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1R,3S,5Z)-
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methyl-2,4-octadien-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
EB1089
MFCD00871599
Q0OZ0D9223
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7666 [DBID]
EB 1089 [DBID]
CB-1089 [DBID]
EB-1089 [DBID]
LMST03020449 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 3993
      Seocalcitol (EB 1089; EB-1089)is a Vitamin D receptor (VDR) agonist; Seocalcitol is a analog of calcitriol. MedChem Express HY-32341
      Seocalcitol (EB 1089; EB-1089)is a Vitamin D receptor (VDR) agonist; Seocalcitol is a analog of calcitriol. ;IC50 value:;Target: VDRSeocalcitol(EB 1089; EB-1089) exhibits anti-tumor and anti-proliferative activity with reduced hypercalcemic effects. 60 times more potent in inhibiting MCF-7 cell growth in vitro. Reverses the effects of parathyroid hormone-related protein (PTHrP). MedChem Express HY-32341
      VD/VDR MedChem Express HY-32341
      Vitamin D receptor (VDR) agonist Tocris Bioscience 3993
      Vitamin D receptor (VDR) agonist; analog of calcitriol (Cat. No. 2551). Exhibits anti-tumor and anti-proliferative activity with reduced hypercalcemic effects. 60 times more potent in inhibiting MCF-7 cell growth in vitro; also shown to induce autophagy in MCF-7 cells. Reverses the effects of parathyroid hormone-related protein (PTHrP). Tocris Bioscience 3993
      Vitamin D receptor (VDR) agonist; analog of calcitriol (Cat. No. 2551). Exhibits anti-tumor and anti-proliferative activity with reduced hypercalcemic effects. 60 times more potent in inhibiting MCF-7 cell growth in vitro; also shown to induce autophagy in MCF-7 cells. Reverses the effects of parathyroid hormone-related protein (PTHrP). Tocris Bioscience 3993
      Vitamin D Receptors Tocris Bioscience 3993
      Vitamin D Related MedChem Express HY-32341
      Vitamin D Related; MedChem Express HY-32341

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

Density: 1.1±0.1 g/cm3
Boiling Point: 608.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 252.3±26.1 °C
Index of Refraction: 1.560
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31146.01
ACD/KOC (pH 5.5): 57274.56
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31146.01
ACD/KOC (pH 7.4): 57274.56
Polar Surface Area: 61 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 426.9±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) =  8.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-015  (Modified Grain method)
    Subcooled liquid VP: 3.52E-013 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):  5.735e-005
       log Kow used: 8.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030067 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.65  (KowWin est)
  Log Kaw used:  -4.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4807
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0900  (months      )
   Biowin4 (Primary Survey Model) :   3.1437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2695
 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):  4.69E-011 Pa (3.52E-013 mm Hg)
  Log Koa (Koawin est  ): 13.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E+004 
       Octanol/air (Koa) model:  5.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 419.0974 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.375 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    46.881248 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     35.200 Min
   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    :  7.87E+005
      Log Koc:  5.896 

 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 = 2.553 (BCF = 357.2)
       log Kow used: 8.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2758  hours   (114.9 days)
    Half-Life from Model Lake : 3.027E+004  hours   (1261 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00302         0.3          1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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