NP-MRD: Showing NP-Card for terminamine C (NP0036845)

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Record Information

Version

2.0

Created at

2021-06-20 19:54:45 UTC

Updated at

2021-06-30 00:08:43 UTC

NP-MRD ID

NP0036845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

terminamine C

Provided By

JEOL Database JEOL Logo

Description

terminamine C is found in Pachysandra terminalis. terminamine C was first documented in 2012 (Zhai, H. -Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121543D          

105109  0  0  0  0            999 V2000
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   -3.8310    2.7561   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9109    2.5585   -2.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121543D          

105109  0  0  0  0            999 V2000
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 42101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(O[H])[C@@]([H])(N5C(=O)[C@@]([H])(C5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22+,23-,24+,25+,26-,27-,28+,29+,31-,32+,33+,35-,36+/m0/s1

> <INCHI_KEY>
SUPKERYLYKAVRS-VAHLVQMFSA-N

> <FORMULA>
C36H60N2O7

> <MOLECULAR_WEIGHT>
632.883

> <EXACT_MASS>
632.44005228

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62583548664499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5S,6R,7S,10R,11R,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-2,15-dimethyl-5-[(3R)-2-oxo-3-(propan-2-yl)azetidin-1-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.996633219333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.976516329624548

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.195652823986102

> <JCHEM_PKA_STRONGEST_BASIC>
9.770486088349235

> <JCHEM_POLAR_SURFACE_AREA>
116.61000000000001

> <JCHEM_REFRACTIVITY>
171.52310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5S,6R,7S,10R,11R,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-5-[(3R)-3-isopropyl-2-oxoazetidin-1-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -5.2024    2.1911   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    2.7561   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    3.9479   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.7491   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.1309   -1.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9109    2.5585   -2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    2.9043   -2.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1590    3.2287   -3.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    3.9127   -4.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    4.2208   -5.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2980    5.6869   -5.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7997    5.8618   -5.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    6.1374   -6.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4124    3.6669   -3.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9441    2.4273    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.1138    2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9571   -0.3132   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0
 16 18  1  0
 40 42  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  1
 16 63  1  1
  5 49  1  1
 18 65  1  1
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 43102  1  6
 21 70  1  6
 34 90  1  0
 34 91  1  0
 35 92  1  1
 22 71  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  6
 26 76  1  6
 17 64  1  0
 45103  1  0
 45104  1  0
 45105  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
 27 77  1  1
 25 75  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  6
 11 56  1  1
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  1
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.202   2.191  -1.536  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.831   2.756  -1.329  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.583   3.948  -1.220  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.917   1.749  -1.285  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.542   2.131  -1.055  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.911   2.559  -2.392  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.576   2.904  -2.260  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.159   3.229  -3.555  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.542   3.913  -4.690  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.979   4.221  -5.194  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.298   5.687  -5.491  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.800   5.862  -5.714  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.530   6.137  -6.734  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.411   3.689  -3.806  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.412   3.667  -3.133  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.367   1.775  -1.547  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.499   0.645  -2.415  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.717   1.323  -0.214  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.944   2.427   0.838  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.314   2.114   2.184  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.190   1.815   2.062  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.827   1.637   3.459  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.299   2.059   3.487  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.750   1.592   4.862  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.234   2.457   5.865  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.164   0.170   4.979  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.077  -0.394   6.433  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.922  -1.926   6.419  0.00  0.00           C+0
HETATM   29  N   UNK     0      -4.229   0.065   7.259  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.950  -0.029   8.695  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.500  -0.594   6.954  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.823   0.219   4.107  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.528   0.061   4.928  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.898  -0.894   3.044  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.030  -0.691   1.793  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.300  -1.832   0.955  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.539  -2.942   1.177  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.299  -3.059   2.060  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.911  -4.025   0.191  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.310  -4.825  -0.284  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.144  -6.054  -1.072  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.240  -3.967  -1.145  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.440   0.639   1.080  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.793   0.935  -0.359  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.957  -0.313  -1.268  0.00  0.00           C+0
HETATM   46  H   UNK     0      -5.930   3.007  -1.565  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.457   1.526  -0.708  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.242   1.655  -2.488  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.525   3.003  -0.395  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.453   3.434  -2.772  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.071   1.797  -3.164  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.669   3.818  -1.660  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.059   4.776  -4.390  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.040   3.246  -5.332  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.304   3.547  -6.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.995   6.317  -4.646  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.157   5.231  -6.535  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.039   6.903  -5.955  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.366   5.590  -4.818  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.449   6.051  -6.581  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.790   5.526  -7.605  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.752   7.183  -6.972  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.389   2.112  -1.339  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.967   0.972  -3.205  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.253   0.426   0.129  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.553   3.390   0.493  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.022   2.574   0.982  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.469   2.974   2.847  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.859   1.280   2.632  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.647   2.719   1.643  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.311   2.332   4.139  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.400   3.142   3.368  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.872   1.559   2.699  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.843   1.603   4.930  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.566   2.083   6.707  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.884  -0.467   4.445  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.179   0.031   6.895  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.766  -2.416   5.923  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.841  -2.331   7.432  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.023  -2.241   5.885  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.037   0.520   8.950  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.841  -1.063   9.038  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.759   0.435   9.270  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.319  -0.085   7.475  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.737  -0.540   5.887  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.514  -1.646   7.259  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.468  -0.906   5.432  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.440   0.843   5.690  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.364   0.121   4.301  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.666  -1.862   3.507  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.932  -1.010   2.689  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.035  -0.666   2.045  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.634  -4.678   0.693  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.416  -3.576  -0.673  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.878  -5.174   0.588  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.778  -6.700  -0.455  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.717  -6.647  -1.399  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.716  -5.768  -1.962  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.721  -3.586  -2.031  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.102  -4.552  -1.484  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.623  -3.110  -0.583  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.523   0.566   0.909  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.824  -0.101  -2.330  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.218  -1.083  -1.027  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.962  -0.741  -1.178  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   44    6    4   49                                             
CONECT    6    7    5   50   51                                             
CONECT    7    6   16    8   52                                             
CONECT    8    9   14    7                                                  
CONECT    9    8   10   53   54                                             
CONECT   10    9   14   11   55                                             
CONECT   11   10   12   13   56                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   60   61   62                                             
CONECT   14   10    8   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17   18   63                                             
CONECT   17   16   64                                                       
CONECT   18   44   19   16   65                                             
CONECT   19   18   20   66   67                                             
CONECT   20   19   21   68   69                                             
CONECT   21   22   20   43   70                                             
CONECT   22   21   32   23   71                                             
CONECT   23   22   24   72   73                                             
CONECT   24   25   23   26   74                                             
CONECT   25   24   75                                                       
CONECT   26   27   24   32   76                                             
CONECT   27   26   29   28   77                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   31                                                  
CONECT   30   29   81   82   83                                             
CONECT   31   29   84   85   86                                             
CONECT   32   33   34   22   26                                             
CONECT   33   32   87   88   89                                             
CONECT   34   32   35   90   91                                             
CONECT   35   43   34   36   92                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   93   94                                             
CONECT   40   39   41   42   95                                             
CONECT   41   40   96   97   98                                             
CONECT   42   40   99  100  101                                             
CONECT   43   35   44   21  102                                             
CONECT   44    5   18   43   45                                             
CONECT   45   44  103  104  105                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  218    0
END

RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -5.2024    2.1911   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    2.7561   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5827    3.9479   -1.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    1.7491   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    2.1309   -1.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9109    2.5585   -2.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    2.9043   -2.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1590    3.2287   -3.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    3.9127   -4.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9794    4.2208   -5.1941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2980    5.6869   -5.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7997    5.8618   -5.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    6.1374   -6.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.6886   -3.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    3.6669   -3.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    1.7749   -1.5472 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4987    0.6450   -2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.3227   -0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9441    2.4273    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    2.1138    2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    1.8146    2.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8275    1.6369    3.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2988    2.0586    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    1.5920    4.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2344    2.4570    5.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.1698    4.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0772   -0.3935    6.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9217   -1.9264    6.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    0.0652    7.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -0.0292    8.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5001   -0.5940    6.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    0.2190    4.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5280    0.0605    4.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -0.8943    3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298   -0.6905    1.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2996   -1.8318    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -2.9417    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -3.0588    2.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -4.0248    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097   -4.8254   -0.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1440   -6.0545   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -3.9673   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.6389    1.0798 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀N₂O₇

Average Mass

632.8830 Da

Monoisotopic Mass

632.44005 Da

IUPAC Name

(1S,2S,3R,5S,6R,7S,10R,11R,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-2,15-dimethyl-5-[(3R)-2-oxo-3-(propan-2-yl)azetidin-1-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

Traditional Name

(1S,2S,3R,5S,6R,7S,10R,11R,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-5-[(3R)-3-isopropyl-2-oxoazetidin-1-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]([H])(O[H])[C@@]([H])(N5C(=O)[C@@]([H])(C5([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22+,23-,24+,25+,26-,27-,28+,29+,31-,32+,33+,35-,36+/m0/s1

InChI Key

SUPKERYLYKAVRS-VAHLVQMFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Pachysandra terminalis	JEOL database	Zhai, H. -Y., et al, J. Nat. Prod. 75, 1305 (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	3.52	ALOGPS
logP	3	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.52 m³·mol⁻¹	ChemAxon
Polarizability	73.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Zhai, H. -Y., et al. (2012). Zhai, H. -Y., et al, J. Nat. Prod. 75, 1305 (2012). J. Nat. Prod..

Showing NP-Card for terminamine C (NP0036845)

MOL for NP0036845 (terminamine C)

3D MOL for NP0036845 (terminamine C)

3D SDF for NP0036845 (terminamine C)

3D-SDF for NP0036845 (terminamine C)

PDB for NP0036845 (terminamine C)

3D PDB for NP0036845 (terminamine C)

SMILES for NP0036845 (terminamine C)

INCHI for NP0036845 (terminamine C)

Structure for NP0036845 (terminamine C)

3D Structure for NP0036845 (terminamine C)