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Search term: GVPCTDRGYRLXLX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | suaveolindole | C23H31NO2

suaveolindole

  • Molecular FormulaC23H31NO2
  • Average mass353.498 Da
  • Monoisotopic mass353.235474 Da
  • ChemSpider ID9374078

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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3-[(1S,2R,3R)-2-(1H-Indol-3-ylmethyl)-6-isopropyliden-2,3-dimethylcyclohexyl]propansäure [German] [ACD/IUPAC Name]
3-[(1S,2R,3R)-2-(1H-Indol-3-ylmethyl)-6-isopropylidene-2,3-dimethylcyclohexyl]propanoic acid [ACD/IUPAC Name]
Acide 3-[(1S,2R,3R)-2-(1H-indol-3-ylméthyl)-6-isopropylidène-2,3-diméthylcyclohexyl]propanoïque [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-(1-methylethylidene)-, (1S,2R,3R)- [ACD/Index Name]
suaveolindole
(+)-suaveolindole
3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-(propan-2-ylidene)cyclohexyl]propanoic acid
  • Miscellaneous

    • Chemical Class:

      A terpenoid indole alkaloid that is 1<element>H</element>-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a pr opan-2-ylidene group at position 6 and a 2-carboxyethyl group at position 1. Isolated from <ital>Greenwayodendron suaveolens</ital>, it exhibits antibacterial activity. ChEBI CHEBI:66530
      A terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a pr; opan-2-ylidene gr oup at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it exhibits antibacterial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66530
      A terpenoid indole alkaloid that is 1H-indole substituted by cyclohexylmethyl ring at position 3 which in turn is substituted by additional methyl groups at positions 2 and 3, a propan-2-ylidene grou p at position 6 and a 2-carboxyethyl group at position 1. Isolated from Greenwayodendron suaveolens, it exhibits antibacterial activity. ChEBI CHEBI:66530

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 275.3±22.6 °C
Index of Refraction: 1.573
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 8520.70
ACD/KOC (pH 5.5): 13087.38
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 135.48
ACD/KOC (pH 7.4): 208.10
Polar Surface Area: 53 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 326.2±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) =  7.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-008 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):  0.003407
       log Kow used: 7.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.77  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5227
   Biowin2 (Non-Linear Model)     :   0.0749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0594
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3377
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  2.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.9820 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.844 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.665E+005
      Log Koc:  5.426 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.057E+006  hours   (2.94E+005 days)
    Half-Life from Model Lake : 7.698E+007  hours   (3.208E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00253         0.178        1000       
   Water     1.92            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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