ChemSpider 2D Image | castasterone | C28H48O5

castasterone

  • Molecular FormulaC28H48O5
  • Average mass464.678 Da
  • Monoisotopic mass464.350189 Da
  • ChemSpider ID117794
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(2α,3α,5α,22R,23R,24S)-2,3,22,23-Tetrahydroxyergostan-6-on [German] [ACD/IUPAC Name]
(2α,3α,5α,22R,23R,24S)-2,3,22,23-Tetrahydroxyergostan-6-one [ACD/IUPAC Name]
(2α,3α,5α,22R,23R,24S)-2,3,22,23-Tétrahydroxyergostan-6-one [French] [ACD/IUPAC Name]
80736-41-0 [RN]
castasterone
Ergostan-6-one, 2,3,22,23-tetrahydroxy-, (2α,3α,5α,22R,23R,24S)- [ACD/Index Name]
(22R,23R)-2α,3α,22,23-tetrahydroxy-5α-campestan-6-one
(2a,3a,5a,22R,23R,24S)-2,3,22,23-Tetrahydroxyergostan-6-one
(2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
24-Epicastasterone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BP 214 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Compound Source:

      Aegilops tauschii PlantCyc CPD-634
      Amaranthus hypochondriacus PlantCyc CPD-634
      Amborella trichopoda PlantCyc CPD-634
      Anacardium occidentale PlantCyc CPD-634
      Ananas comosus PlantCyc CPD-634
      Aquilegia coerulea PlantCyc CPD-634
      Arabidopsis halleri PlantCyc CPD-634
      Arabidopsis lyrata PlantCyc CPD-634
      Arabidopsis thaliana col PlantCyc CPD-634
      Asparagus officinalis PlantCyc CPD-634
      Beta vulgaris subsp. vulgaris PlantCyc CPD-634
      Boechera stricta PlantCyc CPD-634
      Brachypodium distachyon PlantCyc CPD-634
      Brassica napus PlantCyc CPD-634
      Brassica oleracea var. capitata PlantCyc CPD-634
      Brassica oleracea var. oleracea PlantCyc CPD-634
      Brassica rapa FPsc PlantCyc CPD-634
      Brassica rapa subsp. pekinensis PlantCyc CPD-634
      brassinosteroid biosynthesis I PlantCyc CPD-634
      brassinosteroids inactivation PlantCyc CPD-634
      Calotropis gigantea PlantCyc CPD-634
      Camptotheca acuminata PlantCyc CPD-634
      Cannabis sativa PlantCyc CPD-634
      Capsella grandiflora PlantCyc CPD-634
      Capsella rubella PlantCyc CPD-634
      Capsicum annuum PlantCyc CPD-634
      Carica papaya PlantCyc CPD-634
      Catharanthus roseus PlantCyc CPD-634
      Chenopodium quinoa PlantCyc CPD-634
      Chromochloris zofingiensis PlantCyc CPD-634
      Cicer arietinum PlantCyc CPD-634
      Citrus clementina PlantCyc CPD-634
      Citrus sinensis PlantCyc CPD-634
      Corchorus capsularis PlantCyc CPD-634
      Cucumis sativus PlantCyc CPD-634
      Daucus carota subsp. sativus PlantCyc CPD-634
      Dianthus caryophyllus PlantCyc CPD-634
      Dioscorea rotundata PlantCyc CPD-634
      Eucalyptus grandis PlantCyc CPD-634
      Eutrema salsugineum PlantCyc CPD-634
      Fragaria vesca subsp. vesca PlantCyc CPD-634
      Glycine max PlantCyc CPD-634
      Gossypium raimondii PlantCyc CPD-634
      Helianthus annuus PlantCyc CPD-634
      Hordeum vulgare subsp. vulgare PlantCyc CPD-634
      Humulus lupulus var. lupulus PlantCyc CPD-634
      Kalanchoe fedtschenkoi PlantCyc CPD-634
      Kalanchoe laxiflora PlantCyc CPD-634
      Leersia perrieri PlantCyc CPD-634
      Linum usitatissimum PlantCyc CPD-634
      Lotus japonicus PlantCyc CPD-634
      Malus domestica PlantCyc CPD-634
      Manihot esculenta PlantCyc CPD-634
      Marchantia polymorpha PlantCyc CPD-634
      Medicago truncatula PlantCyc CPD-634
      Micromonas pusilla CCMP1545 PlantCyc CPD-634
      Mimulus guttatus PlantCyc CPD-634
      Miscanthus sinensis PlantCyc CPD-634
      Musa acuminata PlantCyc CPD-634
      Nicotiana tabacum PlantCyc CPD-634
      Olea europaea var. sylvestris PlantCyc CPD-634
      Oropetium thomaeum PlantCyc CPD-634
      Oryza brachyantha PlantCyc CPD-634
      Oryza glaberrima PlantCyc CPD-634
      Oryza punctata PlantCyc CPD-634
      Oryza rufipogon PlantCyc CPD-634
      Oryza sativa Japonica Group PlantCyc CPD-634
      Panicum hallii PlantCyc CPD-634
      Panicum virgatum PlantCyc CPD-634
      Petunia axillaris PlantCyc CPD-634
      Phaseolus vulgaris PlantCyc CPD-634
      Physcomitrella patens PlantCyc CPD-634
      Populus trichocarpa PlantCyc CPD-634
      Prunus persica PlantCyc CPD-634
      Ricinus communis PlantCyc CPD-634
      Rosa chinensis PlantCyc CPD-634
      Rosa multiflora PlantCyc CPD-634
      Salvia miltiorrhiza PlantCyc CPD-634
      Selaginella moellendorffii PlantCyc CPD-634
      Setaria italica PlantCyc CPD-634
      Setaria viridis PlantCyc CPD-634
      Solanum lycopersicum PlantCyc CPD-634
      Solanum melongena PlantCyc CPD-634
      Solanum pennellii PlantCyc CPD-634
      Solanum tuberosum PlantCyc CPD-634
      Sorghum bicolor PlantCyc CPD-634
      Sphagnum fallax PlantCyc CPD-634
      Spinacia oleracea PlantCyc CPD-634
      Spirodela polyrhiza PlantCyc CPD-634
      Thellungiella parvula PlantCyc CPD-634
      Theobroma cacao PlantCyc CPD-634
      Trifolium pratense PlantCyc CPD-634
      Triticum aestivum PlantCyc CPD-634
      Triticum urartu PlantCyc CPD-634
      Vitis vinifera PlantCyc CPD-634
      Zea mays subsp. mays PlantCyc CPD-634
      Zostera marina PlantCyc CPD-634
    • Bio Activity:

      3'-phosphoadenylyl-sulfate + castasterone -> adenosine 3',5'-bisphosphate + castasterone 22-O-sulfate + H+ PlantCyc CPD-634
      6alpha-hydroxy-castasterone + NADP+ -> castasterone + NADPH + H+ PlantCyc CPD-634
      castasterone + 3'-phosphoadenylyl-sulfate -> adenosine 3',5'-bisphosphate + castasterone 22-O-sulfate + H+ PlantCyc CPD-634
      castasterone + a reduced electron acceptor + oxygen -> 26-hydroxycastasterone + an oxidized electron acceptor + H2O PlantCyc CPD-634
      castasterone + NADPH + H+ + oxygen -> brassinolide + NADP+ + H2O PlantCyc CPD-634
      castasterone + UDP-alpha-D-glucose -> castasterone-23-O-glucoside + UDP + H+ PlantCyc CPD-634
      typhasterol + a reduced electron acceptor + oxygen -> castasterone + an oxidized electron acceptor + H2O PlantCyc CPD-634

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 329.9±26.6 °C
Index of Refraction: 1.542
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.72
ACD/KOC (pH 5.5): 1120.15
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.72
ACD/KOC (pH 7.4): 1120.15
Polar Surface Area: 98 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 412.3±3.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-016  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.8529
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1601.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-012  atm-m3/mole
   Group Method:   4.15E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.169E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.0466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2015
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5638
 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):  1.4E-011 Pa (1.05E-013 mm Hg)
  Log Koa (Koawin est  ): 13.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+005 
       Octanol/air (Koa) model:  7.36 
   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 =  84.1790 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 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    :  3.055E+004
      Log Koc:  4.485 

 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 = 2.140 (BCF = 137.9)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.163E+008  hours   (1.318E+007 days)
    Half-Life from Model Lake : 3.451E+009  hours   (1.438E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.108           3.05         1000       
   Water     16.6            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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