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Found 13 results

Search term: DATA_SOURCE in ('Joerg Kurt Wegner')

Salvinorin A

Molecular FormulaC₂₃H₂₈O₈
Average mass432.464 Da
Monoisotopic mass432.178406 Da
ChemSpider ID113947

- 7 of 7 defined stereocentres

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Names and Synonyms
Database ID(s)

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

Salvinorin A

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(3-furanyl)dodechydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-Acétoxy-2-(3-furyl)-6a,10b-diméthyl-4,10-dioxododécahydro-2H-benzo[f]isochromène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]

200-835-2 [EINECS]

2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- [ACD/Index Name]

83729-01-5 [RN]

METHYL (2S,4AR,6AR,7R,9S,10AS,10BR)-9-(ACETYLOXY)-2-(FURAN-3-YL)-6A,10B-DIMETHYL-4,10-DIOXO-DODECAHYDRO-1H-NAPHTHO[2,1-C]PYRAN-7-CARBOXYLATE

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromene-7-carboxylate [ACD/IUPAC Name]

Methyl-(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-benzo[f]isochromen-7-carboxylat [German] [ACD/IUPAC Name]

More...

MFCD05664742

QL6127142

T56W91NG6J

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(Acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(3-furanyl)dodechydro-6a,10b-dimethyl-4,10-dioxo-2H-naptho[2,1-c]pyran-7-carboxylic acid methyl ester

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-4,10-diketo-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid methyl ester

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid methyl ester

(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(furan-3-yl)-6a,10bdimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromene-7-carboxylate

(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromene-7-carboxylate

(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylate

(3S,4aR,4bS,6S,8R,8aR,10aR)-6-Acetoxy-3-furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester

106191-15-5 [RN]

2H-Naphtho(2,1-c)pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S-(2α,4aα,6aβ,7β,9β,10aα,10bβ))-

2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, (2S,4aR,6aR,7R,9S,10aS,10bR)- (9CI)

2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 9-(acetyloxy)-2-(3-furanyl)dodecahydro-6a,10b-dimethyl-4,10-dioxo-, methyl ester, [2S-(2α,4aα,6aβ,7β,9β,10aα,10bβ)]-

CHEMBL445332

Divinorin A

herbal ecstasy

https://www.ebi.ac.uk/chembl/compound_reportcard/CHEMBL445332/

methyl (1S,2R,4S,7R,10R,11R,13S)-13-(acetyloxy)-4-(furan-3-yl)-2,10-dimethyl-6,14-dioxo-5-oxatricyclo[8.4.0.02,7]tetradecane-11-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-furan-3-yl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

Mexican mint

OPRK1

PDSP2_001236

Salvinorin A - CAS 83729-01-5 - Calbiochem

Salvinorin Amissing

salvinorin-A

SALVINORINA

Salvinorins

Ska Maria Pastora

UNII:T56W91NG6J

UNII-T56W91NG6J

κ-opioid Receptor Agonist, Salvinorin A, Divinorin A

Less...

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

S8071_SIGMA [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Solubility:
  
  Soluble to 10 mM in ethanol Tocris Bioscience 2134

Miscellaneous

Bio Activity:

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

Density:	1.3±0.1 g/cm³
Boiling Point:	563.8±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.7±3.0 kJ/mol
Flash Point:	294.8±30.1 °C
Index of Refraction:	1.548
Molar Refractivity:	106.7±0.4 cm³
#H bond acceptors:	8
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	1.82
ACD/LogD (pH 5.5):	2.41
ACD/BCF (pH 5.5):	39.68
ACD/KOC (pH 5.5):	485.12
ACD/LogD (pH 7.4):	2.41
ACD/BCF (pH 7.4):	39.68
ACD/KOC (pH 7.4):	485.12
Polar Surface Area:	109 Å²
Polarizability:	42.3±0.5 10^-24cm³
Surface Tension:	50.6±5.0 dyne/cm
Molar Volume:	335.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  25.07
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.903E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7032
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.5816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8549
   Biowin6 (MITI Non-Linear Model):   0.5348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6025
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 12.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1011 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.372E+004
      Log Koc:  4.528 

 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 = 0.999 (BCF = 9.977)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+009  hours   (9.124E+007 days)
    Half-Life from Model Lake : 2.389E+010  hours   (9.954E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.000274        2.21         1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0996          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

Click to predict properties on the Chemicalize site

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Found 13 results

Salvinorin A

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