NP-MRD: Showing NP-Card for gypsin B (NP0033985)

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Record Information

Version

2.0

Created at

2021-06-20 17:50:52 UTC

Updated at

2021-06-30 00:04:05 UTC

NP-MRD ID

NP0033985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gypsin B

Provided By

JEOL Database JEOL Logo

Description

gypsin B is found in Gypsophila arabica. gypsin B was first documented in 2008 (Abreu, M. B. D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119503D          

 95 99  0  0  0  0            999 V2000
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   -4.3704    1.9678   -2.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3349    2.2583    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    2.9206    2.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0253    0.2215    2.7116 N   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


  Mrv1652306202119503D          

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M  END
> <DATABASE_ID>
NP0033985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N6O7/c1-22(2)18-27-35(48)42-17-7-11-30(42)34(47)39-26(19-24-12-14-25(43)15-13-24)32(45)40-28(20-23-8-4-3-5-9-23)36(49)41-16-6-10-29(41)33(46)37-21-31(44)38-27/h3-5,8-9,12-15,22,26-30,43H,6-7,10-11,16-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t26-,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
YDLHKSVFBRKLJF-MYOTWTRRSA-N

> <FORMULA>
C36H46N6O7

> <MOLECULAR_WEIGHT>
674.799

> <EXACT_MASS>
674.342797845

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.64017309954323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9S,15S,21S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.0206504989999985

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.690030426273267

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.468335962847059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.105991253564706

> <JCHEM_POLAR_SURFACE_AREA>
177.25

> <JCHEM_REFRACTIVITY>
179.5612

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9S,15S,21S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
   -4.2288    0.4518   -2.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    1.9678   -2.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1901    2.3291   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    2.7029   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    2.3156   -1.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2057    2.8868    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.2583    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    2.9206    2.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.7289    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    0.2215    2.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -1.0506    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -1.2783    4.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -2.1398    1.9822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0272   -2.4951    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -3.9850    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -4.4973    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6874   -4.8935    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -2.5758    2.8171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1091   -2.8914    4.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -1.7360    4.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   -0.7617    5.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.3143    5.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.4247    5.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1884   -2.5791    1.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6522    0.7011    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.9853    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4785    4.2784    2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4390    2.5666   -3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    2.0412   -2.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3292   -1.9271    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -4.4706    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5469   -5.4503    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8245   -1.6124    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -3.7618    3.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 59  1  1
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 38 86  1  0
 39 87  1  0
 37 85  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      -4.229   0.452  -2.290  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.370   1.968  -2.157  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.190   2.329  -0.920  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.016   2.703  -2.232  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.935   2.316  -1.205  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.206   2.887   0.117  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.335   2.258   1.324  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.570   2.921   2.338  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.251   0.729   1.367  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.025   0.222   2.712  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.675  -1.051   3.078  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.400  -1.278   4.257  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.607  -2.140   1.982  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.027  -2.495   1.514  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.966  -3.985   1.216  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.002  -4.497   2.267  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.031  -3.426   2.404  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.294  -3.722   2.648  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.687  -4.894   2.692  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.314  -2.576   2.817  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.109  -2.891   4.103  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.939  -1.736   4.604  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.364  -0.762   5.431  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.126   0.314   5.888  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.467   0.425   5.525  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.049  -0.543   4.708  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.290  -1.620   4.249  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.188  -2.579   1.631  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.397  -1.628   0.673  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.175  -1.884  -0.251  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.718  -0.251   0.795  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.652   0.701   1.561  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.950   1.985   1.938  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.096   3.142   1.159  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.356   4.287   1.454  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.479   4.278   2.529  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.295   5.380   2.740  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.362   3.161   3.346  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.091   2.012   3.046  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.387   0.293  -0.526  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.382  -0.197  -1.319  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.246  -1.218  -1.054  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.119   0.599  -2.615  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.139   0.272  -3.704  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.216   1.341  -3.546  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.439   2.567  -3.090  0.00  0.00           C+0
HETATM   47  N   UNK     0       0.280   2.041  -2.386  0.00  0.00           N+0
HETATM   48  C   UNK     0      -0.588   2.889  -1.723  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.330   4.090  -1.597  0.00  0.00           O+0
HETATM   50  H   UNK     0      -3.638   0.192  -3.174  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.748   0.006  -1.414  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.213  -0.016  -2.397  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.949   2.311  -3.025  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.780   1.886  -0.011  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.242   3.414  -0.786  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.216   1.959  -1.024  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.614   2.528  -3.240  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.201   3.785  -2.176  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.873   1.235  -1.121  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.177   3.902   0.182  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.193   0.319   0.997  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.426   0.387   0.747  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.087   0.897   3.470  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.996  -1.783   1.156  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.766  -2.303   2.302  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.329  -1.927   0.629  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.944  -4.471   1.265  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.551  -4.144   0.214  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.547  -5.450   1.983  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.499  -4.616   3.236  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.825  -1.612   2.917  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.762  -3.762   3.950  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.419  -3.186   4.906  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.318  -0.837   5.727  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.674   1.067   6.529  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.059   1.264   5.881  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.096  -0.459   4.429  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.758  -2.366   3.611  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.648  -3.461   1.425  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.768  -0.360   1.316  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.544   0.928   0.962  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.024   0.229   2.472  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.768   3.160   0.306  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.438   5.171   0.826  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.080   5.089   3.239  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.313   3.160   4.197  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.969   1.133   3.673  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.837   1.154  -0.809  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.903   0.387  -2.947  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.548  -0.741  -3.632  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.670   0.380  -4.690  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.937   1.039  -2.778  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.772   1.521  -4.470  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.076   3.148  -3.945  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.024   3.225  -2.441  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4    3    1   53                                             
CONECT    3    2   54   55   56                                             
CONECT    4    5    2   57   58                                             
CONECT    5   48    4    6   59                                             
CONECT    6    5    7   60                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7   61   62                                             
CONECT   10    9   11   63                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17   64                                             
CONECT   14   13   15   65   66                                             
CONECT   15   14   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   13   18                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   28   18   21   71                                             
CONECT   21   20   22   72   73                                             
CONECT   22   27   21   23                                                  
CONECT   23   24   22   74                                                  
CONECT   24   23   25   75                                                  
CONECT   25   24   26   76                                                  
CONECT   26   27   25   77                                                  
CONECT   27   26   22   78                                                  
CONECT   28   29   20   79                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   40   29   32   80                                             
CONECT   32   31   33   81   82                                             
CONECT   33   32   34   39                                                  
CONECT   34   33   35   83                                                  
CONECT   35   34   36   84                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36   85                                                       
CONECT   38   36   39   86                                                  
CONECT   39   38   33   87                                                  
CONECT   40   31   41   88                                                  
CONECT   41   43   40   42                                                  
CONECT   42   41                                                            
CONECT   43   47   44   41   89                                             
CONECT   44   43   45   90   91                                             
CONECT   45   44   46   92   93                                             
CONECT   46   45   47   94   95                                             
CONECT   47   48   43   46                                                  
CONECT   48   47    5   49                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   46                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  198    0
END

RDKit          3D

95 99  0  0  0  0  0  0  0  0999 V2000
   -4.2288    0.4518   -2.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    1.9678   -2.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1901    2.3291   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    2.7029   -2.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    2.3156   -1.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2057    2.8868    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    2.2583    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    2.9206    2.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.7289    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    0.2215    2.7116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752   -1.0506    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -1.2783    4.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068   -2.1398    1.9822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0272   -2.4951    1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -3.9850    1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -4.4973    2.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2937   -3.7217    2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3141   -2.5758    2.8171 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9394   -1.7360    4.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640   -0.7617    5.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.3143    5.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    0.4247    5.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -0.5430    4.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2899   -1.6200    4.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.5791    1.6307 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6522    0.7011    1.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2464   -1.2182   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1390    0.2717   -3.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.3414   -3.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    2.5666   -3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    2.0412   -2.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    2.8894   -1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    4.0895   -1.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    0.1915   -3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    0.0059   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2133   -0.0163   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7800    1.8857   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8733    1.2353   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4263    0.3874    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7656   -2.3033    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292   -1.9271    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -4.4706    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4989   -4.6161    3.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0242    3.2251   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 48  1  0
 40 31  1  0
 26 27  1  0
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 28 79  1  0
 20 71  1  1
 21 72  1  0
 21 73  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
 10 63  1  0
 13 64  1  6
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 34 83  1  0
 35 84  1  0
 38 86  1  0
 39 87  1  0
 37 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₆O₇

Average Mass

674.7990 Da

Monoisotopic Mass

674.34280 Da

IUPAC Name

(3R,6R,9S,15S,21S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

Traditional Name

(3R,6R,9S,15S,21S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C36H46N6O7/c1-22(2)18-27-35(48)42-17-7-11-30(42)34(47)39-26(19-24-12-14-25(43)15-13-24)32(45)40-28(20-23-8-4-3-5-9-23)36(49)41-16-6-10-29(41)33(46)37-21-31(44)38-27/h3-5,8-9,12-15,22,26-30,43H,6-7,10-11,16-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t26-,27+,28-,29+,30+/m1/s1

InChI Key

YDLHKSVFBRKLJF-MYOTWTRRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Gypsophila arabica	JEOL database	Abreu, M. B. D., et al, J. Nat. Prod. 71, 1336 (2008)

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	1.83	ALOGPS
logP	1.02	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.56 m³·mol⁻¹	ChemAxon
Polarizability	68.64 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

Abreu, M. B. D., et al. (2008). Abreu, M. B. D., et al, J. Nat. Prod. 71, 1336 (2008). J. Nat. Prod..

Showing NP-Card for gypsin B (NP0033985)

MOL for NP0033985 (gypsin B)

3D MOL for NP0033985 (gypsin B)

3D SDF for NP0033985 (gypsin B)

3D-SDF for NP0033985 (gypsin B)

PDB for NP0033985 (gypsin B)

3D PDB for NP0033985 (gypsin B)

SMILES for NP0033985 (gypsin B)

INCHI for NP0033985 (gypsin B)

Structure for NP0033985 (gypsin B)

3D Structure for NP0033985 (gypsin B)