NP-MRD: Showing NP-Card for calotropagenin-derived artifact (NP0024121)

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Record Information

Version

2.0

Created at

2021-06-19 16:35:31 UTC

Updated at

2021-06-29 23:48:13 UTC

NP-MRD ID

NP0024121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

calotropagenin-derived artifact

Provided By

JEOL Database JEOL Logo

Description

calotropagenin-derived artifact is found in Calotropis procera. calotropagenin-derived artifact was first documented in 2002 (Hanna, A. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118353D          

 64 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192118353D          

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 11 12  1  0  0  0  0
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  5  6  1  0  0  0  0
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 25 26  1  6  0  0  0
 27  7  1  0  0  0  0
 14 15  1  6  0  0  0
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 10 43  1  6  0  0  0
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 16 17  1  0  0  0  0
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 11 10  1  0  0  0  0
 14 25  1  0  0  0  0
 27 11  1  0  0  0  0
  7  8  1  0  0  0  0
 22 21  1  0  0  0  0
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  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
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 19 20  2  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 24 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0024121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]23[C@@]([H])(OC([H])([H])[H])O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])C(=O)OC3([H])[H])C([H])([H])C([H])([H])[C@]12O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O6/c1-22-7-5-16-17(24(22,27)8-6-15(22)13-9-20(26)29-12-13)4-3-14-10-19-18(25)11-23(14,16)21(28-2)30-19/h9,14-19,21,25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17+,18+,19+,21-,22+,23+,24-/m0/s1

> <INCHI_KEY>
NMGALPFPYHFHIG-LIUIPLQQSA-N

> <FORMULA>
C24H34O6

> <MOLECULAR_WEIGHT>
418.53

> <EXACT_MASS>
418.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.34483369682039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-6-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.152285957666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.166420315252786

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182636175801749

> <JCHEM_PKA_STRONGEST_BASIC>
0.24217810653178973

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
109.04779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-6-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.425   1.251   1.058  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.625   0.087   1.212  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.657   0.233   2.251  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.341   0.308   3.511  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.179  -0.877   4.303  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.721  -0.897   4.764  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.197  -0.946   3.530  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.207   0.201   3.542  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.128   0.136   2.331  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.356   0.123   0.995  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.301  -1.022   0.979  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.415  -1.067  -0.381  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.566  -1.192  -1.543  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.609  -0.039  -1.598  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.883   1.249  -2.037  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.760  -0.470  -2.576  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.386   0.569  -3.472  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.293   0.588  -4.803  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.075   1.724  -5.281  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.204   2.035  -6.451  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.636   2.356  -4.219  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.231   1.700  -3.013  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.809  -1.175  -1.685  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.313  -1.084  -0.241  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.324   0.092  -0.226  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.094   1.302  -0.226  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.659  -0.975   2.221  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.527  -2.268   2.317  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.523  -2.129   3.477  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.483  -3.299   4.288  0.00  0.00           O+0
HETATM   31  H   UNK     0      -4.117   1.081   0.228  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.012   1.445   1.961  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.803   2.118   0.817  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.123   1.178   2.111  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.835  -0.803   5.177  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.532  -1.763   5.410  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.516  -0.001   5.362  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.774  -1.881   3.588  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.697   1.172   3.564  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.814   0.149   4.454  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.805   0.996   2.377  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.751  -0.762   2.414  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.818   1.080   0.943  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.854  -1.969   1.068  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.095  -1.924  -0.428  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.024  -0.173  -0.531  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.001  -1.224  -2.484  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.065  -2.167  -1.468  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.427   1.121  -3.026  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.547   2.114  -2.091  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.086   1.527  -1.341  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.353  -1.237  -3.252  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.771  -0.083  -5.461  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.692   2.428  -2.404  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.130   1.373  -2.484  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.805  -0.728  -1.767  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.921  -2.227  -1.976  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.837  -2.029   0.038  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.162  -0.930   0.434  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.702   1.285   0.533  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.888  -3.151   2.445  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.096  -2.441   1.397  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.540  -2.028   3.078  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.796  -4.039   3.738  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   27    4    2   34                                             
CONECT    4    5    3                                                       
CONECT    5    6    4   29   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6   38   27    8                                             
CONECT    8    7    9   39   40                                             
CONECT    9    8   10   41   42                                             
CONECT   10   25   43   11    9                                             
CONECT   11   12   10   27   44                                             
CONECT   12   11   13   45   46                                             
CONECT   13   14   12   47   48                                             
CONECT   14   13   15   16   25                                             
CONECT   15   14   49   50   51                                             
CONECT   16   23   14   17   52                                             
CONECT   17   16   22   18                                                  
CONECT   18   19   17   53                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19                                                       
CONECT   22   17   21   54   55                                             
CONECT   23   16   24   56   57                                             
CONECT   24   25   23   58   59                                             
CONECT   25   10   26   14   24                                             
CONECT   26   25   60                                                       
CONECT   27   28    7   11    3                                             
CONECT   28   29   27   61   62                                             
CONECT   29   28   30    5   63                                             
CONECT   30   29   64                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
   -3.4254    1.2512    1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.0868    1.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    0.2329    2.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3413    0.3075    3.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -0.8774    4.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7213   -0.8971    4.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.9463    3.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2069    0.2013    3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    0.1362    2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    0.1232    0.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3014   -1.0224    0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4150   -1.0675   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663   -1.1924   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -0.0392   -1.5980 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8832    1.2488   -2.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.4700   -2.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3864    0.5694   -3.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.5878   -4.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    1.7239   -5.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    2.0352   -6.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.3562   -4.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.7005   -3.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -1.1751   -1.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -1.0838   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    0.0917   -0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0940    1.3016   -0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594   -0.9754    2.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5265   -2.2679    2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -2.1293    3.4771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4835   -3.2994    4.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    1.0813    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    1.4452    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    2.1179    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    1.1782    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -0.8028    5.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.7627    5.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.0006    5.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -1.8808    3.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    1.1715    3.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    0.1491    4.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    0.9963    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -0.7624    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    1.0800    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -1.9691    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -1.9237   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242   -0.1734   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.2237   -2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -2.1671   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    1.1211   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    2.1139   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.5266   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528   -1.2372   -3.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.0832   -5.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    2.4280   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.3732   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -0.7279   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -2.2266   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -2.0293    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622   -0.9300    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    1.2847    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -3.1511    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -2.4407    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -2.0277    3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -4.0389    3.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 29 28  1  0
  5  6  1  0
  6  7  1  0
 27 28  1  1
 10 25  1  0
 29 30  1  0
 14 13  1  0
  7 38  1  1
 13 12  1  0
 25 26  1  6
 27  7  1  0
 14 15  1  6
 23 16  1  0
 10 43  1  6
 16 14  1  0
 16 17  1  0
 17 22  1  0
 11 10  1  0
 14 25  1  0
 27 11  1  0
  7  8  1  0
 22 21  1  0
 21 19  1  0
 19 18  1  0
 18 17  2  0
  8  9  1  0
 27  3  1  0
  9 10  1  0
  5  4  1  0
  3  4  1  0
 29  5  1  0
 19 20  2  0
  3  2  1  0
 25 24  1  0
  2  1  1  0
 24 23  1  0
 11 44  1  1
 24 58  1  0
 24 59  1  0
 23 56  1  0
 23 57  1  0
 16 52  1  6
 13 47  1  0
 13 48  1  0
 12 45  1  0
 12 46  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 29 63  1  6
  5 35  1  1
  6 36  1  0
  6 37  1  0
 28 61  1  0
 28 62  1  0
 30 64  1  0
 26 60  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 22 54  1  0
 22 55  1  0
 18 53  1  0
  3 34  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₆

Average Mass

418.5300 Da

Monoisotopic Mass

418.23554 Da

IUPAC Name

4-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-6-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(1R,2S,5R,6R,9S,10R,13S,15R,17S,19R)-9,19-dihydroxy-17-methoxy-5-methyl-16-oxapentacyclo[13.2.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-6-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]23[C@@]([H])(OC([H])([H])[H])O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C3=C([H])C(=O)OC3([H])[H])C([H])([H])C([H])([H])[C@]12O[H]

InChI Identifier

InChI=1S/C24H34O6/c1-22-7-5-16-17(24(22,27)8-6-15(22)13-9-20(26)29-12-13)4-3-14-10-19-18(25)11-23(14,16)21(28-2)30-19/h9,14-19,21,25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17+,18+,19+,21-,22+,23+,24-/m0/s1

InChI Key

NMGALPFPYHFHIG-LIUIPLQQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calotropis procera	JEOL database	Hanna, A. G., et al, Magn. Reson. Chem. 40, 599 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.09	ALOGPS
logP	2.15	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.05 m³·mol⁻¹	ChemAxon
Polarizability	45.34 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hanna, A. G., et al. (2002). Hanna, A. G., et al, Magn. Reson. Chem. 40, 599 (2002). Mag. Reson. Chem..

Showing NP-Card for calotropagenin-derived artifact (NP0024121)

MOL for NP0024121 (calotropagenin-derived artifact)

3D MOL for NP0024121 (calotropagenin-derived artifact)

3D SDF for NP0024121 (calotropagenin-derived artifact)

3D-SDF for NP0024121 (calotropagenin-derived artifact)

PDB for NP0024121 (calotropagenin-derived artifact)

3D PDB for NP0024121 (calotropagenin-derived artifact)

SMILES for NP0024121 (calotropagenin-derived artifact)

INCHI for NP0024121 (calotropagenin-derived artifact)

Structure for NP0024121 (calotropagenin-derived artifact)

3D Structure for NP0024121 (calotropagenin-derived artifact)