NP-MRD: Showing NP-Card for Schizine B (NP0014149)

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Record Information

Version

1.0

Created at

2021-01-05 23:23:48 UTC

Updated at

2021-07-15 17:16:30 UTC

NP-MRD ID

NP0014149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Schizine B

Provided By

NPAtlas

Description

Schizine B belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Schizine B is found in Schizophyllum commune. It was first documented in 2015 (PMID: 25951057). Based on a literature review very few articles have been published on Schizine B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119533D          

 59 65  0  0  0  0            999 V2000
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    1.5815   -1.8027   -1.0245 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


  Mrv1652306242119533D          

 59 65  0  0  0  0            999 V2000
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   -4.1301    0.3646    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8618   -0.4004    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3754    1.4718    0.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4147   -1.6261   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -1.3622   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -2.9567   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.4808    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -2.1813    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -3.6311    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -2.7787    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -3.4890   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.7908   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.6456   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.1363   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    1.2877   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    2.7280   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.8145    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.1333    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7612   -2.3534    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.6242   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    2.4378   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    4.4118    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8606   -0.1014    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    0.4794   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.5490    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    1.1385    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 20  1  0  0  0  0
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 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32  2  1  0  0  0  0
 21  5  1  0  0  0  0
 32 22  1  0  0  0  0
 19 11  1  0  0  0  0
 33 22  1  0  0  0  0
 19 14  1  0  0  0  0
 33 26  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
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  4 40  1  0  0  0  0
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 26 52  1  6  0  0  0
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 28 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  1  0  0  0
 33 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0014149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N=C2[C@@]([H])(OC1=O)C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C3C([H])([H])O[C@]4([H])OC(=O)[C@]21[C@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O5/c1-25(2)10-18-21(26-19(25)8-7-13-12-31-23(20(13)26)33-24(26)30)28-17(22(29)32-18)9-14-11-27-16-6-4-3-5-15(14)16/h3-7,11,17-20,23,27H,8-10,12H2,1-2H3/t17-,18-,19-,20+,23+,26+/m0/s1

> <INCHI_KEY>
KJGOXXYRSAWVEF-LNXYMLJESA-N

> <FORMULA>
C26H26N2O5

> <MOLECULAR_WEIGHT>
446.503

> <EXACT_MASS>
446.184171945

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.45139963799919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,7S,10S,16R,19S)-4-[(1H-indol-3-yl)methyl]-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.786525568666667

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.138513638890146

> <JCHEM_PKA_STRONGEST_BASIC>
1.8374432818501594

> <JCHEM_POLAR_SURFACE_AREA>
89.98000000000002

> <JCHEM_REFRACTIVITY>
118.90639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,10S,16R,19S)-4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 65  0  0  0  0  0  0  0  0999 V2000
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   -1.2464   -1.7908   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.6456   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.1363   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    1.2877   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    2.7280   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.8145    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.1333    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695   -0.9791    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9369   -1.6242   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8085    1.1385    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  6
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 29 33  1  0
 32  2  1  0
 21  5  1  0
 32 22  1  0
 19 11  1  0
 33 22  1  0
 19 14  1  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  9 43  1  6
 10 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 26 52  1  6
 28 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  1
 33 59  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.957  -1.855  -1.423  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.090  -1.789  -0.191  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.839  -2.561   0.884  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.802  -2.518  -0.426  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.844  -1.797  -1.350  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.373  -2.512  -1.273  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.581  -1.803  -1.024  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.436  -2.413  -0.364  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.591  -0.482  -1.595  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.766   0.367  -1.670  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.507   0.777  -0.493  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.265   1.956   0.209  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.089   2.041   1.265  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.881   0.960   1.302  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.895   0.562   2.141  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.552  -0.621   1.887  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.211  -1.411   0.809  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.197  -1.012  -0.028  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.524   0.160   0.201  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.418   0.196  -1.035  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.705  -0.404  -0.922  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.841   0.388  -0.377  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.347   1.287  -1.449  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.264   1.097  -2.272  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.611   2.467  -1.422  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.758   2.522  -0.296  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.948   3.725   0.388  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.017   3.567   1.276  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.621   2.264   0.934  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.814   1.771   0.878  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.130   0.365   0.479  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.862  -0.400   0.338  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.375   1.472   0.588  0.00  0.00           C+0
HETATM   34  H   UNK     0      -3.415  -1.626  -2.360  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.913  -1.362  -1.284  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.209  -2.957  -1.532  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.227  -2.481   1.803  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.872  -2.181   1.011  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.828  -3.631   0.590  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.261  -2.779   0.509  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.051  -3.489  -0.919  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.246  -1.791  -2.393  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.195  -0.646  -2.698  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.472  -0.136  -2.436  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.466   1.288  -2.299  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.552   2.728  -0.010  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.146   2.814   1.984  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.213   1.133   3.003  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.370  -0.979   2.532  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.761  -2.353   0.634  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.937  -1.624  -0.881  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.296   2.438  -0.494  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.717   4.412   1.232  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.604   3.521   2.303  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.715   2.367   1.128  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.861  -0.101   1.173  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.658   0.479  -0.508  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.481  -0.549   1.398  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.809   1.139   1.431  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4   32                                             
CONECT    3    2   37   38   39                                             
CONECT    4    2    5   40   41                                             
CONECT    5    4    6   21   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   11   14                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22    5                                                  
CONECT   22   21   23   32   33                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   33   52                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   53   54                                             
CONECT   29   28   30   33                                                  
CONECT   30   29   31   55                                                  
CONECT   31   30   32   56   57                                             
CONECT   32   31    2   22   58                                             
CONECT   33   29   22   26   59                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

RDKit          3D

59 65  0  0  0  0  0  0  0  0999 V2000
   -3.9571   -1.8555   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -1.7894   -0.1913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8386   -2.5609    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -2.5181   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -1.7965   -1.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3725   -2.5116   -1.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -1.8027   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364   -2.4125   -0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -0.4820   -1.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7663    0.3671   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.7770   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    1.9563    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888    2.0408    1.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    0.9601    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951    0.5616    2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -0.6211    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -1.4111    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -1.0122   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    0.1601    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    0.1962   -1.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.4043   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    0.3879   -0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3472    1.2871   -1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2645    1.0968   -2.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    2.4672   -1.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    2.5224   -0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9480    3.7255    0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174    3.5672    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210    2.2640    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    1.7705    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.3646    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.4004    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3754    1.4718    0.5884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4147   -1.6261   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134   -1.3622   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -2.9567   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270   -2.4808    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -2.1813    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281   -3.6311    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -2.7787    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -3.4890   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.7908   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.6456   -2.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.1363   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    1.2877   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    2.7280   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    2.8145    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.1333    3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695   -0.9791    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.3534    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369   -1.6242   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    2.4378   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    4.4118    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042    3.5210    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    2.3674    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -0.1014    1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583    0.4794   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -0.5490    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    1.1385    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  6
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 29 33  1  0
 32  2  1  0
 21  5  1  0
 32 22  1  0
 19 11  1  0
 33 22  1  0
 19 14  1  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  6
  9 43  1  6
 10 44  1  0
 10 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 26 52  1  6
 28 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 32 58  1  1
 33 59  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆N₂O₅

Average Mass

446.5030 Da

Monoisotopic Mass

446.18417 Da

IUPAC Name

(1R,4S,7S,10S,16R,19S)-4-[(1H-indol-3-yl)methyl]-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione

Traditional Name

(1R,4S,7S,10S,16R,19S)-4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.0^{1,10}.0^{2,7}.0^{16,19}]nonadeca-2,12-diene-5,18-dione

CAS Registry Number

Not Available

SMILES

CC1(C)C[C@@H]2OC(=O)[C@H](CC3=CNC4=CC=CC=C34)N=C2[C@]23[C@H]4C(OCC4=CC[C@@H]12)OC3=O

InChI Identifier

InChI=1S/C26H26N2O5/c1-25(2)10-18-21(26-19(25)8-7-13-12-31-23(20(13)26)33-24(26)30)28-17(22(29)32-18)9-14-11-27-16-6-4-3-5-15(14)16/h3-7,11,17-20,23,27H,8-10,12H2,1-2H3/t17-,18-,19-,20+,23?,26+/m0/s1

InChI Key

KJGOXXYRSAWVEF-LNXYMLJESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schizophyllum commune	NPAtlas	25951057

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
3-alkylindole
Indole
Indole or derivatives
Furofuran
Para-oxazine
Dicarboxylic acid or derivatives
Gamma butyrolactone
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Tetrahydrofuran
Lactone
Ketimine
Carboxylic acid ester
Propargyl-type 1,3-dipolar organic compound
Azacycle
Acetal
Organic 1,3-dipolar compound
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Imine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen 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	3.84	ALOGPS
logP	3.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.14	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	118.91 m³·mol⁻¹	ChemAxon
Polarizability	46.45 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA014335

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58859713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu X, Frydenvang K, Liu H, Zhai L, Chen M, Olsen CE, Christensen SB: Iminolactones from Schizophyllum commune. J Nat Prod. 2015 May 22;78(5):1165-8. doi: 10.1021/np500836y. Epub 2015 May 7. [PubMed:25951057 ]

Showing NP-Card for Schizine B (NP0014149)

MOL for NP0014149 (Schizine B)

3D MOL for NP0014149 (Schizine B)

3D SDF for NP0014149 (Schizine B)

3D-SDF for NP0014149 (Schizine B)

PDB for NP0014149 (Schizine B)

3D PDB for NP0014149 (Schizine B)

SMILES for NP0014149 (Schizine B)

INCHI for NP0014149 (Schizine B)

Structure for NP0014149 (Schizine B)

3D Structure for NP0014149 (Schizine B)