NP-MRD: Showing NP-Card for Speradine A (NP0026250)

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Record Information

Version

2.0

Created at

2021-06-19 18:09:52 UTC

Updated at

2021-06-29 23:51:40 UTC

NP-MRD ID

NP0026250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Speradine A

Provided By

JEOL Database JEOL Logo

Description

Speradine A is found in Aspergillus tamarii. Speradine A was first documented in 2003 (Tsuda, M., et al.). Based on a literature review very few articles have been published on CHEMBL1812042.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120093D          

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     RDKit          3D

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  2  3  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  2  0  0  0  0
  8  7  1  0  0  0  0
  5  6  2  0  0  0  0
 25 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 21  1  0  0  0  0
 22 24  1  0  0  0  0
 25  7  1  0  0  0  0
 12 13  1  0  0  0  0
  8 33  1  6  0  0  0
 16 15  2  0  0  0  0
 21 43  1  1  0  0  0
 17 16  1  0  0  0  0
  9 34  1  6  0  0  0
 15 14  1  0  0  0  0
  7 32  1  1  0  0  0
 17 40  1  0  0  0  0
 16 39  1  0  0  0  0
 15 38  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C1/C(=O)N2[C@]([H])(C1=O)[C@@]1([H])[C@]3([H])C(=O)N(C4=C3C(=C([H])C([H])=C4[H])C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O4/c1-9(24)13-18(25)17-15-11(21(2,3)23(17)20(13)27)8-10-6-5-7-12-14(10)16(15)19(26)22(12)4/h5-7,11,15-17,24H,8H2,1-4H3/b13-9-/t11-,15-,16-,17+/m1/s1

> <INCHI_KEY>
CSDOXCPMZIXYPE-CGONMDNRSA-N

> <FORMULA>
C21H22N2O4

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.157957196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.05447357883719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-11,13,15(18)-triene-4,6,17-trione

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.0496985726666672

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.144097864570318

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0784787554512105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3574177717739432

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
99.9657

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-11,13,15(18)-triene-4,6,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.8584    3.7230   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    3.3356   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    4.2689    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    2.2153    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    1.1309   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.0919   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.0205    0.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5580   -0.4935    0.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7421   -1.5820   -0.7831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7372   -1.3264   -1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -0.2988   -2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.5137   -2.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -2.7134   -3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -3.4073   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -4.6064   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -5.1924    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -4.5516    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.3320    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.8367   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.4514    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -0.9820    1.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0732    0.1034    2.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9296    1.1696    3.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -0.4292    3.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.6662    1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.8682    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    2.5757    2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    4.1376   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    4.4902   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.8839   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    3.9839    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -0.7825    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    0.3391    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.8286   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -3.6574   -3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -1.8955   -3.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -2.7395   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -5.0755   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -6.1372    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -5.0007    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -2.7557    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.5689    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -0.9533    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.7283    3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.6315    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    1.9750    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    0.3844    4.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.9312    4.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -1.1340    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  7  5  1  0
  5  4  1  0
  4 26  1  0
 26 25  1  0
 19  9  1  0
  9 10  1  0
  9  8  1  0
 14 12  1  0
 12 10  1  0
 21 20  1  0
 10 11  2  0
 21  8  1  0
  4  2  2  0
 14 19  2  0
  2  1  1  0
 18 17  2  0
  2  3  1  0
 18 19  1  0
 26 27  2  0
  8  7  1  0
  5  6  2  0
 25 22  1  0
 22 23  1  1
 22 21  1  0
 22 24  1  0
 25  7  1  0
 12 13  1  0
  8 33  1  6
 16 15  2  0
 21 43  1  1
 17 16  1  0
  9 34  1  6
 15 14  1  0
  7 32  1  1
 17 40  1  0
 16 39  1  0
 15 38  1  0
 20 41  1  0
 20 42  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 13 35  1  0
 13 36  1  0
 13 37  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  C   UNK     0       2.858   3.723  -1.585  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.549   3.336  -0.169  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.011   4.269   0.752  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.912   2.215   0.208  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.326   1.131  -0.626  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.290   1.092  -1.843  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.873   0.021   0.294  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.558  -0.494   0.273  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.742  -1.582  -0.783  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.737  -1.326  -1.931  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.834  -0.299  -2.581  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.476  -2.514  -2.095  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.480  -2.713  -3.105  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.232  -3.407  -1.047  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.831  -4.606  -0.727  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.491  -5.192   0.503  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.612  -4.552   1.404  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.032  -3.332   1.062  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.300  -2.837  -0.197  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.231  -2.451   1.976  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.706  -0.982   1.775  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.073   0.103   2.598  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.930   1.170   3.083  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.857  -0.429   3.798  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.975   0.666   1.591  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.647   1.868   1.625  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.910   2.576   2.580  0.00  0.00           O+0
HETATM   28  H   UNK     0       3.871   4.138  -1.646  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.156   4.490  -1.925  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.824   2.884  -2.282  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.765   3.984   1.661  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.620  -0.783   0.272  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.251   0.339   0.093  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.213  -1.829  -1.268  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.292  -3.657  -3.624  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.459  -1.896  -3.830  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.466  -2.740  -2.632  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.560  -5.075  -1.377  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.949  -6.137   0.790  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.425  -5.001   2.376  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.395  -2.756   3.015  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.834  -2.569   1.747  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.774  -0.953   2.037  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.674   0.728   3.755  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.463   1.632   2.244  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.430   1.975   3.632  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.364   0.384   4.331  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.197  -0.931   4.513  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.638  -1.134   3.493  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   31                                                       
CONECT    4    5   26    2                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25   32                                             
CONECT    8    9   21    7   33                                             
CONECT    9   19   10    8   34                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   14   10   13                                                  
CONECT   13   12   35   36   37                                             
CONECT   14   12   19   15                                                  
CONECT   15   16   14   38                                                  
CONECT   16   15   17   39                                                  
CONECT   17   18   16   40                                                  
CONECT   18   20   17   19                                                  
CONECT   19    9   14   18                                                  
CONECT   20   18   21   41   42                                             
CONECT   21   20    8   22   43                                             
CONECT   22   25   23   21   24                                             
CONECT   23   22   44   45   46                                             
CONECT   24   22   47   48   49                                             
CONECT   25   26   22    7                                                  
CONECT   26    4   25   27                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
    2.8584    3.7230   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    3.3356   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    4.2689    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    2.2153    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3256    1.1309   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    1.0919   -1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728    0.0205    0.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5580   -0.4935    0.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7421   -1.5820   -0.7831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7372   -1.3264   -1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -0.2988   -2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -2.5137   -2.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -2.7134   -3.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320   -3.4073   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -4.6064   -0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -5.1924    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -4.5516    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.3320    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -2.8367   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -2.4514    1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -0.9820    1.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0732    0.1034    2.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9296    1.1696    3.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573   -0.4292    3.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.6662    1.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.8682    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    2.5757    2.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    4.1376   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    4.4902   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    2.8839   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    3.9839    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -0.7825    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    0.3391    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -1.8286   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -3.6574   -3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590   -1.8955   -3.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -2.7395   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -5.0755   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -6.1372    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -5.0007    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -2.7557    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.5689    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -0.9533    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.7283    3.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    1.6315    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    1.9750    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    0.3844    4.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.9312    4.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -1.1340    3.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
  7  5  1  0
  5  4  1  0
  4 26  1  0
 26 25  1  0
 19  9  1  0
  9 10  1  0
  9  8  1  0
 14 12  1  0
 12 10  1  0
 21 20  1  0
 10 11  2  0
 21  8  1  0
  4  2  2  0
 14 19  2  0
  2  1  1  0
 18 17  2  0
  2  3  1  0
 18 19  1  0
 26 27  2  0
  8  7  1  0
  5  6  2  0
 25 22  1  0
 22 23  1  1
 22 21  1  0
 22 24  1  0
 25  7  1  0
 12 13  1  0
  8 33  1  6
 16 15  2  0
 21 43  1  1
 17 16  1  0
  9 34  1  6
 15 14  1  0
  7 32  1  1
 17 40  1  0
 16 39  1  0
 15 38  1  0
 20 41  1  0
 20 42  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₄

Average Mass

366.4170 Da

Monoisotopic Mass

366.15796 Da

IUPAC Name

(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-11,13,15(18)-triene-4,6,17-trione

Traditional Name

(1S,2R,3S,5Z,9R)-5-(1-hydroxyethylidene)-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-11,13,15(18)-triene-4,6,17-trione

CAS Registry Number

Not Available

SMILES

[H]O\C(=C1/C(=O)N2[C@]([H])(C1=O)[C@@]1([H])[C@]3([H])C(=O)N(C4=C3C(=C([H])C([H])=C4[H])C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H22N2O4/c1-9(24)13-18(25)17-15-11(21(2,3)23(17)20(13)27)8-10-6-5-7-12-14(10)16(15)19(26)22(12)4/h5-7,11,15-17,24H,8H2,1-4H3/b13-9-/t11-,15-,16-,17+/m1/s1

InChI Key

CSDOXCPMZIXYPE-CGONMDNRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Aspergillus tamarii	JEOL database	Tsuda, M., et al, Tetrahedron 59, 3227 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Tetralin
Indole or derivatives
Pyrrolizidinone
Pyrrolizidine
Pyrrolidone
2-pyrrolidone
3-pyrrolidone
N-alkylpyrrolidine
Benzenoid
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Ketone
Lactam
Carboxamide group
Enol
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
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	1.16	ALOGPS
logP	1.05	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	5.08	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	99.97 m³·mol⁻¹	ChemAxon
Polarizability	39.05 Å³	ChemAxon
Number of Rings	5	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

10190147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135464234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsuda, M., et al. (2003). Tsuda, M., et al, Tetrahedron 59, 3227 (2003). Tetrahedron.

Showing NP-Card for Speradine A (NP0026250)

MOL for NP0026250 (Speradine A)

3D MOL for NP0026250 (Speradine A)

3D SDF for NP0026250 (Speradine A)

3D-SDF for NP0026250 (Speradine A)

PDB for NP0026250 (Speradine A)

3D PDB for NP0026250 (Speradine A)

SMILES for NP0026250 (Speradine A)

INCHI for NP0026250 (Speradine A)

Structure for NP0026250 (Speradine A)

3D Structure for NP0026250 (Speradine A)