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Search term: CXBGOBGJHGGWIE-ACSXSLCXBW
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Inherent Properties, Identifiers and References
ChemSpider ID: 228680
Empirical Formula: C25H32N2O6
Molecular Weight: 456.5314
Nominal Mass: 456 Da
Average Mass: 456.5314 Da
Monoisotopic Mass: 456.226037 Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES: O=C(OC)[C@]3(O)[C@@H]2N(c1c(ccc(OC)c1)[C@@]25CCN4C\C=C/[C@@](CC)(​[C@H]3OC(=O)C)[C@H]45)C
InChI: InChI=1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16​(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10​,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
InChIKey: CXBGOBGJHGGWIE-ACSXSLCXBW
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Disclaimer (Details...) Supplemental Information
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2b,3b,4b​,5a,12b,1​9a)-4-(Ac​etyloxy)-​6,7-dideh​ydro-3-hy​droxy-16-​methoxy-1​-methylas​pidosperm​idine-3-c​arboxylic​ Acid Met​hyl Ester

2182-14-1 [RN]

218-558-0 [EINECS/ELINCS]

vindoline

Vindoline​ (8CI)

Aspidospe​rmidine-3​-carboxyl​ic acid, ​4- (acety​loxy)-6, ​7-didehyd​ro-3-hydr​oxy-16-me​thoxy-1-m​ethyl-, m​ethyl est​er, (2.be​ta.,3.bet​a.,4.beta​.,5.alpha​.,12.beta​.,19.alph​a.)-

aspidospe​rmidine-3​-carboxyl​ic acid, ​4-(acetyl​oxy)-6,7-​didehydro​-3-hydrox​y-16-meth​oxy-1-met​hyl-, met​hyl ester

Methyl 4-​(acetylox​y)-3-hydr​oxy-16-me​thoxy-1-m​ethyl-6,7​-didehydr​oaspidosp​ermidine-​3-carboxy​late

Vindolin

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 2.20
XLogP: 1.50
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 8 #H bond donors: 1
#Freely Rotating Bonds: 7 Polar Surface Area: 77.54 Å2
Index of Refraction: 1.625 Molar Refractivity: 121.17 cm3
Molar Volume: 342.4 cm3 Polarizability: 48.03 10-24cm3
Surface Tension: 60.4 dyne/cm Density: 1.33 g/cm3
Flash Point: 298.4 °C Enthalpy of Vaporization: 89.93 kJ/mol
Boiling Point: 569.8 °C at 760 mmHg Vapour Pressure: 8E-14 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  336.5
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  467.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0482
   Biowin2 (Non-Linear Model)     :   0.0640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2666  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6878  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4548
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8415
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 15.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.5861 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.894 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  25.49
      Log Koc:  1.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.225E-002  L/mol-sec
  Kb Half-Life at pH 8:     189.851  days   
  Kb Half-Life at pH 7:       5.198  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.754 (BCF = 5.678)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+012  hours   (5.012E+010 days)
    Half-Life from Model Lake : 1.312E+013  hours   (5.468E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       3.81e-005       0.677        1000       
   Water     26.4            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.73e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 7, 2, 0, 1, 2, 14, 3, 12, 2, 6, 5, 2, 0, 2, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Other EnzymesAChE, acetylcholinesterase1eve0.03
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Serine ProteasesThrombin1ba80.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesTK, thymidine kinase1kim0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
KinasesHSP90, human heat shock protein 901uy60.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
Other EnzymesNA, neuraminidase1a4g0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
Serine ProteasesFXa, factor Xa1f0r0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
KinasesEGFr, epidermal growth factor receptor1m170.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Serine ProteasesTrypsin1bju0.00