NP-MRD: Showing NP-Card for schischkiniin (NP0028575)

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Record Information

Version

2.0

Created at

2021-06-19 20:25:40 UTC

Updated at

2021-06-29 23:55:26 UTC

NP-MRD ID

NP0028575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schischkiniin

Provided By

JEOL Database JEOL Logo

Description

schischkiniin is found in Centaurea schischkinii. schischkiniin was first documented in 2005 (Shoeb, M., et al.). Based on a literature review very few articles have been published on (11S,14S,15S,16S,17S,20S)-1,2,13,18,30,31-hexaazaoctacyclo[20.6.1.1²,⁹.1¹¹,¹⁵.1¹⁶,²⁰.0³,⁸.0¹⁴,¹⁷.0²³,²⁸]Dotriaconta-3,5,7,9(32),12,18,22(29),23,25,27-decaene-12,19-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122253D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122253D          

 58 65  0  0  0  0            999 V2000
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   -2.4401   -0.1645   -1.0425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5433    0.8540   -1.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4523    2.1508   -1.0631 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3254    2.9938   -1.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0104    2.2768   -1.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9124    3.2187   -0.5439 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2560    2.3025   -4.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    3.8602   -3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.1012   -3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    2.9503   -4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    3.7105   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3001   -0.9090   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4550   -3.6379    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8641   -0.8910   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3575    2.6182   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    4.0274   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.3234   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    3.1986    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
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 32 31  1  0  0  0  0
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 30  2  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
 30 29  1  0  0  0  0
 18 19  2  0  0  0  0
  5 33  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  2  0  0  0  0
 14 15  2  0  0  0  0
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  5  6  1  0  0  0  0
 33 34  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  2  0  0  0  0
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 34  9  1  0  0  0  0
  2  1  2  0  0  0  0
  9  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  6  1  0  0  0  0
  5 37  1  6  0  0  0
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 24 48  1  0  0  0  0
 27 51  1  0  0  0  0
 26 50  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]2([H])N([H])[C@]3([H])[C@@]1([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])[C@@]31[H])C([H])([H])C1=C([H])N(N3C([H])=C(C4=C([H])C([H])=C([H])C([H])=C34)C2([H])[H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H24N6O2/c33-25-17-9-13-11-31(19-7-3-1-5-15(13)19)32-12-14(16-6-2-4-8-20(16)32)10-18-26(34)30-24-22(28-18)21(27-17)23(24)29-25/h1-8,11-12,17-18,21-24,27-28H,9-10H2,(H,29,33)(H,30,34)/t17-,18-,21-,22-,23-,24-/m0/s1

> <INCHI_KEY>
YDSNEBDWEMJNRL-ASHRYJKQSA-N

> <FORMULA>
C26H24N6O2

> <MOLECULAR_WEIGHT>
452.518

> <EXACT_MASS>
452.196074037

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.6849797810431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S,14S,15S,16S,17S,20S)-1,2,13,18,30,31-hexaazaoctacyclo[20.6.1.1^{2,9}.1^{11,15}.1^{16,20}.0^{3,8}.0^{14,17}.0^{23,28}]dotriaconta-3,5,7,9(32),22(29),23,25,27-octaene-12,19-dione

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.7069426146666673

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.735894744956088

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.060802468969998

> <JCHEM_PKA_STRONGEST_BASIC>
6.145009259588919

> <JCHEM_POLAR_SURFACE_AREA>
92.12

> <JCHEM_REFRACTIVITY>
127.41879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,14S,15S,16S,17S,20S)-1,2,13,18,30,31-hexaazaoctacyclo[20.6.1.1^{2,9}.1^{11,15}.1^{16,20}.0^{3,8}.0^{14,17}.0^{23,28}]dotriaconta-3,5,7,9(32),22(29),23,25,27-octaene-12,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 21 47  1  0
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  O   UNK     0      -2.781   0.598  -3.893  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.896   1.150  -3.252  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.061   2.099  -3.824  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.052   2.880  -3.047  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.292   2.148  -2.735  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.533   2.788  -3.207  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.569   3.132  -2.366  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.632   3.543  -2.825  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.334   2.914  -0.856  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.960   1.560  -0.407  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.198   0.801   0.645  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.457  -0.342   0.414  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.607  -0.518   1.482  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.025   0.269   2.536  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.551   0.364   3.852  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126   1.330   4.682  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.118   2.186   4.208  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.564   2.099   2.884  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.022   1.117   2.031  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.196  -1.089   1.286  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.858  -0.261   0.980  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.588  -0.885  -0.016  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.212  -2.266   0.024  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.648  -3.422  -0.655  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.996  -4.641  -0.434  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.099  -4.717   0.423  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.581  -3.581   1.079  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.099  -2.373   0.873  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.440  -0.165  -1.042  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.543   0.854  -1.795  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.452   2.151  -1.063  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.325   2.994  -1.523  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.010   2.277  -1.219  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.912   3.219  -0.544  0.00  0.00           N+0
HETATM   35  H   UNK     0      -1.256   2.303  -4.798  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.093   3.860  -3.518  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.292   1.101  -3.067  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.721   2.950  -4.189  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.905   3.711  -0.359  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.974   1.750  -0.030  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.087   0.905  -1.279  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.300  -0.909  -0.495  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.763  -0.286   4.220  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.786   1.422   5.711  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.545   2.936   4.870  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.328   2.783   2.525  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.821   0.781   1.272  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.489  -3.374  -1.341  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.345  -5.535  -0.946  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.599  -5.672   0.571  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.455  -3.638   1.720  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.284   0.333  -0.549  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.864  -0.891  -1.744  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.560   0.373  -1.866  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.357   2.618  -1.135  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.401   4.027  -1.165  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.921   1.323  -0.708  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.796   3.199   0.472  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   30    3    1                                                  
CONECT    3    4    2   35                                                  
CONECT    4    5   32    3   36                                             
CONECT    5    4   33    6   37                                             
CONECT    6    5    7   38                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7                                                            
CONECT    9   10   34    7   39                                             
CONECT   10    9   11   40   41                                             
CONECT   11   19   12   10                                                  
CONECT   12   11   13   42                                                  
CONECT   13   20   12   14                                                  
CONECT   14   15   19   13                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   44                                                  
CONECT   17   18   16   45                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   14   11                                                  
CONECT   20   21   28   13                                                  
CONECT   21   22   20   47                                                  
CONECT   22   23   21   29                                                  
CONECT   23   24   28   22                                                  
CONECT   24   25   23   48                                                  
CONECT   25   24   26   49                                                  
CONECT   26   27   25   50                                                  
CONECT   27   28   26   51                                                  
CONECT   28   27   23   20                                                  
CONECT   29   30   22   52   53                                             
CONECT   30   31    2   29   54                                             
CONECT   31   32   30   55                                                  
CONECT   32    4   33   31   56                                             
CONECT   33   32    5   34   57                                             
CONECT   34   33    9   58                                                  
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   21                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

RDKit          3D

58 65  0  0  0  0  0  0  0  0999 V2000
   -2.7815    0.5983   -3.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    1.1498   -3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    2.0992   -3.8241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.8795   -3.0468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2916    2.1480   -2.7353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5333    2.7880   -3.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    3.1316   -2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.5430   -2.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    2.9143   -0.8560 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9601    1.5600   -0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.8009    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -0.3421    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -0.5178    1.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.2687    2.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.3643    3.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    1.3304    4.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    2.1856    4.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    2.0985    2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215    1.1170    2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -1.0894    1.2860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.2609    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -0.8846   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -2.2662    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -3.4216   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -4.6406   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -4.7172    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -3.5814    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -2.3725    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.1645   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.8540   -1.7950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4523    2.1508   -1.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3254    2.9938   -1.5226 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0104    2.2768   -1.2186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9124    3.2187   -0.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    2.3025   -4.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930    3.8602   -3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.1012   -3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    2.9503   -4.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    3.7105   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.7498   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    0.9048   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3001   -0.9090   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.2859    4.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.4216    5.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.9357    4.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    2.7826    2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    0.7814    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890   -3.3742   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -5.5345   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -5.6721    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -3.6379    1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    0.3330   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -0.8910   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.3727   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    2.6182   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4013    4.0274   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.3234   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    3.1986    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  9 10  1  0
  4 32  1  0
 32 33  1  0
  4  3  1  0
 32 31  1  0
 31 30  1  0
 30  2  1  0
  2  3  1  0
 17 18  1  0
 30 29  1  0
 18 19  2  0
  5 33  1  0
 25 24  1  0
 24 23  2  0
 14 15  2  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 28 23  1  0
 15 16  1  0
 16 17  2  0
 14 19  1  0
  5  6  1  0
 33 34  1  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 28  1  0
 22 29  1  0
 20 13  1  0
 34  9  1  0
  2  1  2  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  5 37  1  6
 19 11  1  0
 33 57  1  1
 11 12  2  0
 30 54  1  6
 12 13  1  0
  9 39  1  1
 13 14  1  0
  4 36  1  6
 11 10  1  0
 32 56  1  1
 34 58  1  0
  6 38  1  0
 10 40  1  0
 10 41  1  0
 17 45  1  0
 18 46  1  0
 15 43  1  0
 16 44  1  0
 12 42  1  0
 31 55  1  0
  3 35  1  0
 29 52  1  0
 29 53  1  0
 25 49  1  0
 24 48  1  0
 27 51  1  0
 26 50  1  0
 21 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄N₆O₂

Average Mass

452.5180 Da

Monoisotopic Mass

452.19607 Da

IUPAC Name

(11S,14S,15S,16S,17S,20S)-1,2,13,18,30,31-hexaazaoctacyclo[20.6.1.1^{2,9}.1^{11,15}.1^{16,20}.0^{3,8}.0^{14,17}.0^{23,28}]dotriaconta-3,5,7,9(32),22(29),23,25,27-octaene-12,19-dione

Traditional Name

(11S,14S,15S,16S,17S,20S)-1,2,13,18,30,31-hexaazaoctacyclo[20.6.1.1^{2,9}.1^{11,15}.1^{16,20}.0^{3,8}.0^{14,17}.0^{23,28}]dotriaconta-3,5,7,9(32),22(29),23,25,27-octaene-12,19-dione

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@@]2([H])N([H])[C@]3([H])[C@@]1([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])[C@@]31[H])C([H])([H])C1=C([H])N(N3C([H])=C(C4=C([H])C([H])=C([H])C([H])=C34)C2([H])[H])C2=C([H])C([H])=C([H])C([H])=C12

InChI Identifier

InChI=1S/C26H24N6O2/c33-25-17-9-13-11-31(19-7-3-1-5-15(13)19)32-12-14(16-6-2-4-8-20(16)32)10-18-26(34)30-24-22(28-18)21(27-17)23(24)29-25/h1-8,11-12,17-18,21-24,27-28H,9-10H2,(H,29,33)(H,30,34)/t17-,18-,21-,22-,23-,24-/m0/s1

InChI Key

YDSNEBDWEMJNRL-ASHRYJKQSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centaurea schischkinii	JEOL database	Shoeb, M., et al, Tetrahedron 61, 9001 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
1,4-diazinane
Benzenoid
Piperazine
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.37	ALOGPS
logP	0.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	6.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.42 m³·mol⁻¹	ChemAxon
Polarizability	47.68 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9729015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11554237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shoeb, M., et al. (2005). Shoeb, M., et al, Tetrahedron 61, 9001 (2005). Tetrahedron.

Showing NP-Card for schischkiniin (NP0028575)

MOL for NP0028575 (schischkiniin)

3D MOL for NP0028575 (schischkiniin)

3D SDF for NP0028575 (schischkiniin)

3D-SDF for NP0028575 (schischkiniin)

PDB for NP0028575 (schischkiniin)

3D PDB for NP0028575 (schischkiniin)

SMILES for NP0028575 (schischkiniin)

INCHI for NP0028575 (schischkiniin)

Structure for NP0028575 (schischkiniin)

3D Structure for NP0028575 (schischkiniin)