NP-MRD: Showing NP-Card for (-)Thalibealine (NP0025772)

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Record Information

Version

2.0

Created at

2021-06-19 17:48:22 UTC

Updated at

2021-06-29 23:50:55 UTC

NP-MRD ID

NP0025772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)Thalibealine

Provided By

JEOL Database JEOL Logo

Description

(-)Thalibealine is found in Thalictrum wangii and Thalictrum wanqii. (-)Thalibealine was first documented in 2001 (Al-Howiriny, T. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119483D          

101108  0  0  0  0            999 V2000
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   -6.1867   -0.3256   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.4346   -2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703    0.0410   -3.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119483D          

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M  END
> <DATABASE_ID>
NP0025772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=C([H])C(OC3=C4C(=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C([H])([H])N3C([H])([H])C([H])([H])C5=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C5[H])[C@@]3([H])C4([H])[H])=C1OC([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N2O9/c1-43-12-11-25-36-30(43)14-23-16-34(33(47-4)20-27(23)37(36)41(51-8)42(52-9)38(25)49-6)53-39-28-18-29-26-19-32(46-3)31(45-2)15-22(26)10-13-44(29)21-24(28)17-35(48-5)40(39)50-7/h15-17,19-20,29-30H,10-14,18,21H2,1-9H3/t29-,30-/m1/s1

> <INCHI_KEY>
AFLFUXQTWZZMDX-LOYHVIPDSA-N

> <FORMULA>
C42H48N2O9

> <MOLECULAR_WEIGHT>
724.851

> <EXACT_MASS>
724.335981134

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
80.092183236481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12bR)-2,3,10,11-tetramethoxy-1-{[(9R)-4,14,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-yl]oxy}-7,8,12b,13-tetrahydro-5H-6-azatetraphene

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.745743052333335

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.701650968464922

> <JCHEM_POLAR_SURFACE_AREA>
89.55000000000001

> <JCHEM_REFRACTIVITY>
203.41739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12bR)-2,3,10,11-tetramethoxy-1-{[(9R)-4,14,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-yl]oxy}-7,8,12b,13-tetrahydro-5H-6-azatetraphene

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101108  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      -6.165  -1.604  -3.541  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.187  -0.326  -2.924  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.045   0.435  -2.993  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.870   0.041  -3.645  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.741   0.874  -3.657  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.793   2.127  -3.026  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.977   2.525  -2.380  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.100   1.691  -2.360  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.282   2.003  -1.733  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.450   3.338  -1.280  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.557   3.018  -2.965  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.942   2.915  -1.548  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.465   3.442  -1.434  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.730  -2.598  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.507   4.236  -2.491  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.100   4.451  -1.244  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.363   4.947  -1.049  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.174   5.145  -2.198  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.362   4.162  -0.087  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.940   4.336   1.150  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.630   5.637   1.647  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.074   3.616  -0.179  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.380   3.340   0.983  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.316   2.008   1.351  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.461   1.216   1.441  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.360  -0.129   1.824  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.120  -0.690   2.190  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.021   0.126   2.070  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.938   1.466   1.667  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.013   2.311   1.551  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.306   1.717   1.550  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.081  -2.108   2.649  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.904  -2.635   3.513  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.897  -1.832   4.029  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.515  -1.359   5.323  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.924  -3.998   3.857  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.934  -4.479   4.655  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.021  -4.912   3.837  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.102  -4.844   3.434  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.143  -6.177   3.762  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.233  -6.383   5.172  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.114  -4.353   2.598  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.124  -2.986   2.232  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.247  -2.426   1.342  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.594  -1.003   1.848  0.00  0.00           C+0
HETATM   46  N   UNK     0       3.452  -3.300   1.292  0.00  0.00           N+0
HETATM   47  C   UNK     0       4.406  -2.858   0.269  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.042  -4.682   1.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.236  -5.259   2.161  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.571   3.590  -3.968  0.00  0.00           C+0
HETATM   51  N   UNK     0      -0.600   2.713  -4.049  0.00  0.00           N+0
HETATM   52  C   UNK     0      -0.258   1.287  -4.068  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.500   0.448  -4.404  0.00  0.00           C+0
HETATM   54  H   UNK     0      -6.013  -1.519  -4.622  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.410  -2.252  -3.083  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.143  -2.070  -3.380  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.805  -0.914  -4.156  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.989   3.488  -1.881  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.315   4.057  -2.095  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.778   3.556  -0.444  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.477   3.440  -0.915  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.894   4.052  -3.128  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.931   1.865  -1.230  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.586   3.470  -0.854  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.040   4.470  -3.409  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.158   5.482  -1.858  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.759   5.928  -2.841  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.316   4.211  -2.751  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.019   6.420   0.988  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.115   5.746   2.622  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.551   5.763   1.791  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.436   1.638   1.214  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.992  -0.304   2.289  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.388   0.940   0.783  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.031   2.499   1.309  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.557   1.326   2.541  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.285  -0.660   5.662  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.561  -0.820   5.288  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.461  -2.179   6.047  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.716  -5.725   3.168  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.804  -5.295   4.498  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.443  -4.083   3.259  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.774  -5.579   5.685  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.765  -6.511   5.601  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.786  -7.314   5.335  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.821  -2.355   0.329  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.990  -1.030   2.872  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.356  -0.544   1.210  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.250  -3.554   0.205  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.845  -1.889   0.521  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.947  -2.788  -0.724  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.458  -4.729   0.070  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.922  -5.322   0.858  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.837  -6.232   1.848  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.898  -5.427   3.020  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.266   4.595  -4.290  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.327   3.260  -4.691  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.498   1.085  -4.837  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.171   0.955  -3.115  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.282  -0.605  -4.190  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.711   0.533  -5.478  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1                                                       
CONECT    3    4    8    2                                                  
CONECT    4    5    3   57                                                  
CONECT    5   53    6    4                                                  
CONECT    6   11    5    7                                                  
CONECT    7    6    8   58                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   59   60   61                                             
CONECT   11   12   51    6   62                                             
CONECT   12   13   11   63   64                                             
CONECT   13   12   22   14                                                  
CONECT   14   50   15   13                                                  
CONECT   15   16   14   65                                                  
CONECT   16   19   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   66   67   68                                             
CONECT   19   22   16   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   69   70   71                                             
CONECT   22   23   19   13                                                  
CONECT   23   24   22                                                       
CONECT   24   25   29   23                                                  
CONECT   25   26   24   72                                                  
CONECT   26   45   27   25                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   73                                                  
CONECT   29   24   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   74   75   76                                             
CONECT   32   33   43   27                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   77   78   79                                             
CONECT   36   39   37   33                                                  
CONECT   37   36   38                                                       
CONECT   38   37   80   81   82                                             
CONECT   39   36   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   83   84   85                                             
CONECT   42   49   39   43                                                  
CONECT   43   32   42   44                                                  
CONECT   44   46   43   45   86                                             
CONECT   45   26   44   87   88                                             
CONECT   46   48   44   47                                                  
CONECT   47   46   89   90   91                                             
CONECT   48   49   46   92   93                                             
CONECT   49   42   48   94   95                                             
CONECT   50   14   51   96   97                                             
CONECT   51   50   11   52                                                  
CONECT   52   51   53   98   99                                             
CONECT   53   52    5  100  101                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    7                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   15                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   45                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   48                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  216    0
END

RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
   -6.1653   -1.6042   -3.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -0.3256   -2.9236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    0.4346   -2.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703    0.0410   -3.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.8744   -3.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    2.1272   -3.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    2.5246   -2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    1.6911   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2821    2.0028   -1.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505    3.3383   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    3.0180   -2.9645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9424    2.9147   -1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    3.4420   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    3.7298   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074    4.2364   -2.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    4.4513   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    4.9465   -1.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744    5.1452   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    4.1624   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    4.3359    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    5.6368    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.6164   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    3.3399    0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    2.0077    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    1.2160    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -0.1292    1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -0.6900    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    0.1257    2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.4663    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    2.3114    1.5509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    1.7167    1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.1078    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -2.6354    3.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -1.8316    4.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -1.3591    5.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -3.9975    3.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -4.4789    4.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -4.9124    3.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -4.8439    3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -6.1768    3.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -6.3833    5.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -4.3526    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.9862    2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.4258    1.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5939   -1.0031    1.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520   -3.2995    1.2915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055   -2.8578    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419   -4.6824    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361   -5.2593    2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    3.5902   -3.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.7128   -4.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.2873   -4.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.4477   -4.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128   -1.5188   -4.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103   -2.2520   -3.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1426   -2.0695   -3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -0.9139   -4.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886    3.4884   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    4.0571   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783    3.5560   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4770    3.4402   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    4.0517   -3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    1.8647   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    3.4696   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    4.4701   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    5.4823   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    5.9277   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈N₂O₉

Average Mass

724.8510 Da

Monoisotopic Mass

724.33598 Da

IUPAC Name

(12bR)-2,3,10,11-tetramethoxy-1-{[(9R)-4,14,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-5-yl]oxy}-7,8,12b,13-tetrahydro-5H-6-azatetraphene

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C2C(=C([H])C(OC3=C4C(=C([H])C(OC([H])([H])[H])=C3OC([H])([H])[H])C([H])([H])N3C([H])([H])C([H])([H])C5=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C5[H])[C@@]3([H])C4([H])[H])=C1OC([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C3OC([H])([H])[H]

InChI Identifier

InChI=1S/C42H48N2O9/c1-43-12-11-25-36-30(43)14-23-16-34(33(47-4)20-27(23)37(36)41(51-8)42(52-9)38(25)49-6)53-39-28-18-29-26-19-32(46-3)31(45-2)15-22(26)10-13-44(29)21-24(28)17-35(48-5)40(39)50-7/h15-17,19-20,29-30H,10-14,18,21H2,1-9H3/t29-,30-/m1/s1

InChI Key

AFLFUXQTWZZMDX-LOYHVIPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Thalictrum wangii	JEOL database	Al-Howiriny, T. A., et al, J. Nat. Prod. 64, 819 (2001)
Thalictrum wanqii	Plant	KNApSAcK

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	5.04	ALOGPS
logP	5.75	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	203.42 m³·mol⁻¹	ChemAxon
Polarizability	80.09 Å³	ChemAxon
Number of Rings	8	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

Al-Howiriny, T. A., et al. (2001). Al-Howiriny, T. A., et al, J. Nat. Prod. 64, 819 (2001). J. Nat. Prod..

Showing NP-Card for (-)Thalibealine (NP0025772)

MOL for NP0025772 ((-)Thalibealine)

3D MOL for NP0025772 ((-)Thalibealine)

3D SDF for NP0025772 ((-)Thalibealine)

3D-SDF for NP0025772 ((-)Thalibealine)

PDB for NP0025772 ((-)Thalibealine)

3D PDB for NP0025772 ((-)Thalibealine)

SMILES for NP0025772 ((-)Thalibealine)

INCHI for NP0025772 ((-)Thalibealine)

Structure for NP0025772 ((-)Thalibealine)

3D Structure for NP0025772 ((-)Thalibealine)