NP-MRD: Showing NP-Card for N-carboxamidostaurosporine (NP0029580)

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Record Information

Version

2.0

Created at

2021-06-19 21:10:30 UTC

Updated at

2021-06-29 23:57:02 UTC

NP-MRD ID

NP0029580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-carboxamidostaurosporine

Provided By

JEOL Database JEOL Logo

Description

N-carboxamidostaurosporine is found in maine streptomyces sp. N-carboxamidostaurosporine was first documented in 2006 (Wu, S. J., et al.). Based on a literature review very few articles have been published on N-[(2R,3S,4S,6S)-16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-4-yl]-N-methylcarbamimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123103D          

 65 72  0  0  0  0            999 V2000
   -0.3451    2.1821   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9681   -0.7369   -2.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2559    0.0050   -3.3500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645    0.2656   -4.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    0.5095   -3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    1.0455   -4.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    0.4859   -2.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -1.7660   -2.1978 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4 43  1  1  0  0  0
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  1 39  1  0  0  0  0
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  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
M  END

     RDKit          3D

 65 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192123103D          

 65 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0029580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)N(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])O[C@](N3C4=C(C([H])=C([H])C([H])=C4[H])C4=C3C3=C(C5=C(C([H])=C([H])C([H])=C5[H])N23)C2=C4C([H])([H])N([H])C2=O)(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H27N5O4/c1-29-26(37-3)19(32(2)28(30)36)12-20(38-29)33-17-10-6-4-8-14(17)22-23-16(13-31-27(23)35)21-15-9-5-7-11-18(15)34(29)25(21)24(22)33/h4-11,19-20,26H,12-13H2,1-3H3,(H2,30,36)(H,31,35)/t19-,20-,26-,29+/m0/s1

> <INCHI_KEY>
DBXMGCYZCUKZRO-JAVUZYRSSA-N

> <FORMULA>
C29H27N5O4

> <MOLECULAR_WEIGHT>
509.566

> <EXACT_MASS>
509.206304369

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81065435807353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3S,4S,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-1-methylurea

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.2460699056666664

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021412769179054

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.446085133055607

> <JCHEM_PKA_STRONGEST_BASIC>
-1.015438294598455

> <JCHEM_POLAR_SURFACE_AREA>
103.75

> <JCHEM_REFRACTIVITY>
140.61470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3S,4S,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-1-methylurea

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1 41  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  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      -0.345   2.182  -1.049  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.369   0.763  -1.138  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.683   0.206  -0.910  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.968  -0.737  -2.098  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.256   0.005  -3.350  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.165   0.266  -4.285  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.532   0.509  -3.481  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.865   1.046  -4.673  0.00  0.00           N+0
HETATM    9  O   UNK     0      -4.364   0.486  -2.579  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.839  -1.766  -2.198  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.546  -2.410  -0.837  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.456  -2.054   0.200  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.747  -0.646   0.402  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.213  -0.745   0.885  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.835  -0.133   1.441  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.057   0.881   2.373  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.160   1.720   2.624  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.091   2.645   3.671  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.950   2.756   4.452  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.159   1.953   4.189  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.120   1.011   3.136  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.090   0.127   2.592  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.442  -0.180   2.821  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.157  -1.106   1.999  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.610  -1.804   0.912  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.018  -2.742  -0.087  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.237  -3.382  -0.401  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.307  -4.278  -1.473  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.181  -4.551  -2.239  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.958  -3.937  -1.956  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.896  -3.034  -0.879  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.833  -2.299  -0.374  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.269  -1.551   0.676  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.473  -0.537   1.553  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.535  -1.158   2.509  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.463  -1.822   2.094  0.00  0.00           O+0
HETATM   37  N   UNK     0       4.609  -0.294   3.580  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.369   0.372   3.863  0.00  0.00           C+0
HETATM   39  H   UNK     0      -0.965   2.620  -1.837  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.686   2.517  -1.191  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.690   2.521  -0.069  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.416   1.021  -0.862  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.890  -1.293  -1.878  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.928  -0.663  -4.812  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.415   1.036  -5.016  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.286   0.616  -3.738  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.798   1.423  -4.757  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.334   0.906  -5.516  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.080  -1.335  -2.613  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.136  -2.545  -2.912  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.696  -3.492  -0.956  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.746   0.206   0.831  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.784  -1.453   0.271  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.268  -1.124   1.913  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.065   1.688   2.032  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.945   3.288   3.873  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.914   3.480   5.262  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.056   2.066   4.791  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.131  -3.186   0.184  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.253  -4.763  -1.701  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.252  -5.253  -3.066  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.088  -4.165  -2.562  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.474  -0.172   4.088  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.512   1.450   3.755  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.048   0.114   4.875  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3   13    4    2   42                                             
CONECT    4    3   10    5   43                                             
CONECT    5    4    6    7                                                  
CONECT    6    5   44   45   46                                             
CONECT    7    5    8    9                                                  
CONECT    8    7   47   48                                                  
CONECT    9    7                                                            
CONECT   10   11    4   49   50                                             
CONECT   11   32   12   10   51                                             
CONECT   12   13   11                                                       
CONECT   13   15   12    3   14                                             
CONECT   14   13   52   53   54                                             
CONECT   15   34   13   16                                                  
CONECT   16   21   17   15                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   56                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   21   58                                                  
CONECT   21   16   22   20                                                  
CONECT   22   34   23   21                                                  
CONECT   23   22   24   38                                                  
CONECT   24   25   23   35                                                  
CONECT   25   24   33   26                                                  
CONECT   26   31   27   25                                                  
CONECT   27   26   28   59                                                  
CONECT   28   27   29   60                                                  
CONECT   29   28   30   61                                                  
CONECT   30   29   31   62                                                  
CONECT   31   26   30   32                                                  
CONECT   32   33   11   31                                                  
CONECT   33   32   34   25                                                  
CONECT   34   15   22   33                                                  
CONECT   35   36   37   24                                                  
CONECT   36   35                                                            
CONECT   37   38   35   63                                                  
CONECT   38   23   37   64   65                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   38                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

RDKit          3D

65 72  0  0  0  0  0  0  0  0999 V2000
   -0.3451    2.1821   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9502    2.7563    4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    1.9527    4.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0902    0.1265    2.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -0.1800    2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1808   -4.5508   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8957   -3.0339   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2687   -1.5509    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.5368    1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -1.1579    2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6088   -0.2939    3.5797 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    0.3721    3.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    2.6198   -1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.5166   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    2.5207   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160    1.0207   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -1.2931   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3337    0.9059   -5.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.3355   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9448    3.2882    3.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1308   -3.1864    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -4.7629   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4738   -0.1721    4.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.4503    3.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.1144    4.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 21 16  2  0
 34 15  1  0
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 13  3  1  0
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 13 14  1  1
 35 24  1  0
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  3  2  1  0
  2  1  1  0
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 20 21  1  0
  5  7  1  0
 25 26  1  0
  7  8  1  0
 31 32  1  0
  7  9  2  0
 17 55  1  0
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 38 64  1  0
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 27 59  1  0
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 29 61  1  0
 30 62  1  0
  3 42  1  1
  4 43  1  1
 10 49  1  0
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 14 52  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  8 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
N-[(2R,3S,4S,6S)-16-Hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1,.0,.0,.0,.0,.0,]nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-4-yl]-N-methylcarbamimidate	Generator

Chemical Formula

C₂₉H₂₇N₅O₄

Average Mass

509.5660 Da

Monoisotopic Mass

509.20630 Da

IUPAC Name

1-[(2R,3S,4S,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-1-methylurea

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]N([H])C(=O)N(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2([H])O[C@](N3C4=C(C([H])=C([H])C([H])=C4[H])C4=C3C3=C(C5=C(C([H])=C([H])C([H])=C5[H])N23)C2=C4C([H])([H])N([H])C2=O)(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C29H27N5O4/c1-29-26(37-3)19(32(2)28(30)36)12-20(38-29)33-17-10-6-4-8-14(17)22-23-16(13-31-27(23)35)21-15-9-5-7-11-18(15)34(29)25(21)24(22)33/h4-11,19-20,26H,12-13H2,1-3H3,(H2,30,36)(H,31,35)/t19-,20-,26-,29+/m0/s1

InChI Key

DBXMGCYZCUKZRO-JAVUZYRSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
maine streptomyces sp.	JEOL database	Wu, S. J., et al, J. Antibiotics 59, 331 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
Oxane
Benzenoid
Pyrrole
Heteroaromatic compound
Urea
Secondary carboxylic acid amide
Carboxamide group
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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	2.6	ALOGPS
logP	3.25	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.61 m³·mol⁻¹	ChemAxon
Polarizability	54.81 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

9701101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11526315

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, S. J., et al. (2006). Wu, S. J., et al, J. Antibiotics 59, 331 (2006). J. Antibiotics.

Showing NP-Card for N-carboxamidostaurosporine (NP0029580)

MOL for NP0029580 (N-carboxamidostaurosporine)

3D MOL for NP0029580 (N-carboxamidostaurosporine)

3D SDF for NP0029580 (N-carboxamidostaurosporine)

3D-SDF for NP0029580 (N-carboxamidostaurosporine)

PDB for NP0029580 (N-carboxamidostaurosporine)

3D PDB for NP0029580 (N-carboxamidostaurosporine)

SMILES for NP0029580 (N-carboxamidostaurosporine)

INCHI for NP0029580 (N-carboxamidostaurosporine)

Structure for NP0029580 (N-carboxamidostaurosporine)

3D Structure for NP0029580 (N-carboxamidostaurosporine)