ChemSpider 2D Image | ?-erythroidine | C16H19NO3

?-erythroidine

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID9677

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,13bS)-2,6,8,9,10,13-Hexahydro-2-methoxy-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one
(3b)-1,2,6,7-Tetradehydro-14,17-dihydro-3-methoxy-16(15H)-oxaerythrinan-15-one
(4bS,6R)-6-Methoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-on [German] [ACD/IUPAC Name]
(4bS,6R)-6-Methoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one [ACD/IUPAC Name]
(4bS,6R)-6-Méthoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one [French] [ACD/IUPAC Name]
(6R)-6-Methoxy-1,4,6,10,12,13-hexahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
?-erythroidine
12,13-Didehydro-13,14-dihydro-a-erythroidine
3H,5H-Pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one, 1,4,6,10,12,13-hexahydro-6-methoxy-, (4bS,6R)- [ACD/Index Name]
466-81-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7334EOU8K5 [DBID]
BRN 0036194 [DBID]
C06532 [DBID]
UNII:7334EOU8K5 [DBID]
UNII-7334EOU8K5 [DBID]
  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of <ital>Erythrina</ital> species. It differs from the <greek>alpha</greek> isomer in having the double bond of the dihydropyranone ring located <greek>beta</greek>,<greek>gamma</greek>- to the lactone carbonyl group instead of <greek>alpha</greek>,<greek>beta</greek>-. ChEBI CHEBI:27795
      An organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring locate d beta,gamma- to the lactone carbonyl group instead of alpha,beta-. ChEBI CHEBI:27795
      An organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the; dihydropyranone ring loca ted beta,gamma- to the lactone carbonyl group instead of alpha,beta-. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27795

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

Density: 1.3±0.1 g/cm3
Boiling Point: 517.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.5±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 74.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 46.62
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.61
ACD/KOC (pH 7.4): 147.66
Polar Surface Area: 39 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 213.6±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    MP  (exp database):  99.5 deg C
    Subcooled liquid VP: 9.34E-006 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):  7.767e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7958.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.150E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -7.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0550
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.1118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6392
 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):  0.00125 Pa (9.34E-006 mm Hg)
  Log Koa (Koawin est  ): 8.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.08 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 341.9744 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.520 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    82.281876 E-17 cm3/molecule-sec
      Half-Life =     0.014 Days (at 7E11 mol/cm3)
      Half-Life =     20.056 Min
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715.5
      Log Koc:  2.855 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+006  hours   (6.767E+004 days)
    Half-Life from Model Lake : 1.772E+007  hours   (7.382E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00578         0.231        1000       
   Water     47              900          1000       
   Soil      52.9            1.8e+003     1000       
   Sediment  0.0926          8.1e+003     0          
     Persistence Time: 827 hr

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