NP-MRD: Showing NP-Card for thorelione A (NP0041570)

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Record Information

Version

2.0

Created at

2021-06-20 23:27:03 UTC

Updated at

2021-06-30 00:16:10 UTC

NP-MRD ID

NP0041570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thorelione A

Provided By

JEOL Database JEOL Logo

Description

thorelione A is found in Calophyllum thorelii. thorelione A was first documented in 2012 (Nguyen, L.-T. T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101273D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101273D          

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 15 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-21(2)11-13-25-20-37(29-16-14-26(23(5)6)35(29,7)8)32(42)30(31(41)24-12-15-27(39)28(40)19-24)33(43)38(34(37)44,36(25,9)10)18-17-22(3)4/h11-12,15,17,19,25-26,29,39-40,42H,5,13-14,16,18,20H2,1-4,6-10H3/t25-,26-,29+,37+,38+/m0/s1

> <INCHI_KEY>
FTNMVZCDNUOWMB-RBMPYSDWSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.13311667047876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-5-[(1R,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclopentyl]-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
6.28

> <JCHEM_LOGP>
8.780485895333335

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.01985023791299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4366129208615392

> <JCHEM_PKA_STRONGEST_BASIC>
-6.329947984272448

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
177.7535

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-5-[(1R,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclopentyl]-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    6.1263   -0.9948   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -1.1995   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.8977   -3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -0.7009   -1.5116 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6383    0.6751   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.8416   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.5777    0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1409   -0.7295   -0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3690   -2.1208    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -2.3109    0.5948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6726   -2.8232   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -4.1035   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1018   -1.2106    1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -1.2211    2.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.3108    0.7695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6007    1.5428    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    2.9028    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538    3.8500    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    5.1601    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829    3.7450    2.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7089    1.6098   -4.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1837   -1.1571    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  8 40  1  0
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  7  6  1  0
  4  2  1  0
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  2  1  2  3
 25 19  1  0
  2  3  1  0
 32 31  2  0
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 42 44  1  0
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 25 26  2  0
 12 13  2  3
  8 38  1  6
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 36 86  1  0
 34 85  1  0
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 43 89  1  0
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 15 66  1  0
 15 67  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       6.126  -0.995  -1.387  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.956  -1.200  -2.017  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.937  -1.898  -3.354  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.607  -0.701  -1.512  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.638   0.675  -0.842  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.224   0.842  -0.315  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.718  -0.578   0.096  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.141  -0.730  -0.112  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.369  -2.121   0.347  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.900  -2.311   0.595  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.673  -2.823  -0.659  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.106  -4.104  -1.220  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.718  -4.362  -2.484  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.131  -5.703  -2.844  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.813  -3.406  -3.640  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.557  -1.085   1.357  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.102  -1.211   1.369  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.144  -1.221   2.860  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.063   0.311   0.770  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.601   1.543   1.571  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.301   2.903   0.974  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.454   3.850   1.421  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.316   5.160   0.687  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.583   3.745   2.643  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.501   0.487  -0.685  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.669   0.746  -0.977  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.515   0.272  -1.782  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.840   0.601  -3.204  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.373  -0.063  -4.131  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.692   1.765  -3.518  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.709   1.610  -4.474  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.519   2.695  -4.822  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.288   3.926  -4.222  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.041   5.028  -4.520  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.260   4.079  -3.292  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.033   5.302  -2.728  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.451   3.011  -2.933  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.354  -0.364  -1.511  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.519  -0.735  -2.523  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.543   0.256   0.857  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.074   0.860   1.734  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.815  -1.581  -0.484  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.343  -2.892  -1.121  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.725  -2.012   0.704  0.00  0.00           C+0
HETATM   45  H   UNK     0       6.190  -0.481  -0.434  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.065  -1.347  -1.804  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.304  -2.788  -3.325  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.937  -2.217  -3.667  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.550  -1.224  -4.125  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.979  -0.581  -2.406  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.349   0.730  -0.011  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.897   1.471  -1.549  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.604   1.288  -1.099  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.214   1.537   0.532  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.852  -0.624   1.188  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.054  -2.879  -0.367  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.138  -2.371   1.290  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.962  -3.165   1.288  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.704  -3.063  -0.376  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.741  -2.049  -1.418  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.004  -4.902  -0.484  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.059  -6.372  -1.980  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.121  -5.576  -3.249  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.750  -6.199  -3.599  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.408  -2.519  -3.420  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.290  -3.896  -4.496  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.812  -3.083  -3.944  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.567  -0.467   2.024  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.407  -2.193   1.749  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.545  -1.095   0.377  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.468  -2.187   3.267  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.611  -0.452   3.483  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.062  -1.163   3.007  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.694   1.490   1.638  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.250   1.508   2.606  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.903   3.143   0.095  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.567   5.995   1.350  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.975   5.221  -0.184  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.287   5.290   0.336  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.473   3.751   2.353  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.763   2.846   3.235  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.761   4.600   3.305  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.872   0.642  -4.944  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.307   2.558  -5.555  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.723   4.766  -5.162  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.713   5.886  -3.119  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.643   3.168  -2.226  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.083  -0.637  -3.402  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.875  -3.550  -0.383  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.191  -3.465  -1.512  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.655  -2.744  -1.954  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.142  -2.558   1.456  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.530  -2.680   0.379  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.184  -1.157   1.212  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   47   48   49                                             
CONECT    4   42    5    2   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53   54                                             
CONECT    7   42    8    6   55                                             
CONECT    8   40    9    7   38                                             
CONECT    9    8   10   56   57                                             
CONECT   10    9   16   11   58                                             
CONECT   11   10   12   59   60                                             
CONECT   12   11   13   61                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   62   63   64                                             
CONECT   15   13   65   66   67                                             
CONECT   16   19   10   17   18                                             
CONECT   17   16   68   69   70                                             
CONECT   18   16   71   72   73                                             
CONECT   19   40   16   20   25                                             
CONECT   20   19   21   74   75                                             
CONECT   21   20   22   76                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   77   78   79                                             
CONECT   24   22   80   81   82                                             
CONECT   25   27   19   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   37   31                                                  
CONECT   31   32   30   83                                                  
CONECT   32   33   31   84                                                  
CONECT   33   35   34   32                                                  
CONECT   34   33   85                                                       
CONECT   35   37   36   33                                                  
CONECT   36   35   86                                                       
CONECT   37   30   35   87                                                  
CONECT   38   39   27    8                                                  
CONECT   39   38   88                                                       
CONECT   40    8   19   41                                                  
CONECT   41   40                                                            
CONECT   42    7    4   43   44                                             
CONECT   43   42   89   90   91                                             
CONECT   44   42   92   93   94                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
    6.1263   -0.9948   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -1.1995   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.8977   -3.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6383    0.6751   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.8416   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185   -0.5777    0.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

(1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-5-[(1R,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclopentyl]-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-5-[(1R,3S)-2,2-dimethyl-3-(prop-1-en-2-yl)cyclopentyl]-4-hydroxy-8,8-dimethyl-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@]2(C(=O)[C@](C1=O)(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H50O6/c1-21(2)11-13-25-20-37(29-16-14-26(23(5)6)35(29,7)8)32(42)30(31(41)24-12-15-27(39)28(40)19-24)33(43)38(34(37)44,36(25,9)10)18-17-22(3)4/h11-12,15,17,19,25-26,29,39-40,42H,5,13-14,16,18,20H2,1-4,6-10H3/t25-,26-,29+,37+,38+/m0/s1

InChI Key

FTNMVZCDNUOWMB-RBMPYSDWSA-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
Calophyllum thorelii	JEOL database	Nguyen, L.-T. T., et al, Tetrahedron Lett. 53, 4487 (2012)

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	6.28	ALOGPS
logP	8.78	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.75 m³·mol⁻¹	ChemAxon
Polarizability	68.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Nguyen, L.-T. T., et al. (2012). Nguyen, L.-T. T., et al, Tetrahedron Lett. 53, 4487 (2012). Tetrahedron Lett.

Showing NP-Card for thorelione A (NP0041570)

MOL for NP0041570 (thorelione A)

3D MOL for NP0041570 (thorelione A)

3D SDF for NP0041570 (thorelione A)

3D-SDF for NP0041570 (thorelione A)

PDB for NP0041570 (thorelione A)

3D PDB for NP0041570 (thorelione A)

SMILES for NP0041570 (thorelione A)

INCHI for NP0041570 (thorelione A)

Structure for NP0041570 (thorelione A)

3D Structure for NP0041570 (thorelione A)