NP-MRD: Showing NP-Card for K-252a (NP0021231)

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Record Information

Version

2.0

Created at

2021-01-06 06:30:29 UTC

Updated at

2021-07-15 17:35:48 UTC

NP-MRD ID

NP0021231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

K-252a

Provided By

NPAtlas

Description

CHEMBL94678 is also known as 3'-(S)-epi-K-252a or staurosporinone. K-252a is found in Actinomadura sp. SF-2370, Nocardiopsis, Nocardiopsis sp. K-252a, Nocardiopsis sp. K-290 and Streptomyces longisporoflavus R-19 (DSM10189). K-252a was first documented in 1986 (PMID: 3759657). Based on a literature review very few articles have been published on CHEMBL94678.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120413D          

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   -4.0798    1.4650   -0.6071 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3755    2.7936   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.6797   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    2.8609   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -1.0129    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.1723   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.2388   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.8820    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    1.5787    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    0.3585    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    1.6945    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    3.2451    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    5.4917    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    5.7543    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    3.7616   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -3.8175   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -6.1050   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -6.5445    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -4.7056    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    0.6253   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    2.1169   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    2.0617    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 10  5  1  0  0  0  0
 31 12  1  0  0  0  0
 29  8  1  0  0  0  0
 18 13  1  0  0  0  0
 31 19  1  0  0  0  0
 35 20  1  0  0  0  0
 30 22  1  0  0  0  0
 28 23  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 42  1  1  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]1(N1C3=C([H])C([H])=C([H])C([H])=C3C3=C4C(C(=O)N([H])C4([H])[H])=C4C5=C([H])C([H])=C([H])C([H])=C5N2C4=C13)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27-/m1/s1

> <INCHI_KEY>
KOZFSFOOLUUIGY-BLIZRMSTSA-N

> <FORMULA>
C27H21N3O5

> <MOLECULAR_WEIGHT>
467.481

> <EXACT_MASS>
467.148120788

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
49.237555250095404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (15S,16S,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.483207518999999

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.515621143576809

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.713662947543984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4854353256785147

> <JCHEM_POLAR_SURFACE_AREA>
94.72

> <JCHEM_REFRACTIVITY>
126.11979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (15S,16S,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 63  0  0  0  0  0  0  0  0999 V2000
    4.5226    2.1765   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    1.2686   -1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.8269   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    1.2774   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.1379    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9615   -0.4422    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -1.4509   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -1.9289    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5386   -0.9543    1.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.2884    1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5271    1.0714    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    0.9028    0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.2121    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3298    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    4.6084    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    4.7717    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    3.6621    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    2.4158    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.1679    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.7134   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6674   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.5626   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.9303   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -3.9602   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -5.2660   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -5.5400    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -4.5158    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.2100    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -2.0851    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -1.0663    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    0.2905    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   -0.8461   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.9061   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    0.4775   -0.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    1.4650   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.7936   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.6797   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    2.8609   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -1.0129    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.1723   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.2388   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.8820    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    1.5787    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    0.3585    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    1.6945    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    3.2451    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    5.4917    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    5.7543    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    3.7616   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -3.8175   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -6.1050   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -6.5445    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -4.7056    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    0.6253   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    2.1169   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    2.0617    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 10  5  1  0
 31 12  1  0
 29  8  1  0
 18 13  1  0
 31 19  1  0
 35 20  1  0
 30 22  1  0
 28 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  1
 11 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 34 54  1  0
 35 55  1  0
 35 56  1  0
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       4.523   2.176  -2.357  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.186   1.269  -1.354  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.902   0.827  -1.075  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.980   1.277  -1.776  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.726  -0.138   0.025  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.962  -0.442   0.612  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.156  -1.451  -0.442  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.433  -1.929   0.815  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.539  -0.954   1.744  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.819   0.288   1.100  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.527   1.071   2.207  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.568   0.903   0.689  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.274   2.212   0.612  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.024   3.330   0.816  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.489   4.608   0.664  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.828   4.772   0.297  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.614   3.662   0.081  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.047   2.416   0.243  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.595   1.168   0.081  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.848   0.713  -0.270  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.112  -0.667  -0.352  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.092  -1.563  -0.076  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.971  -2.930  -0.075  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.837  -3.960  -0.331  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.366  -5.266  -0.235  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.071  -5.540   0.106  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.199  -4.516   0.364  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.666  -3.210   0.269  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.019  -2.085   0.479  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.838  -1.066   0.276  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.604   0.291   0.353  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.494  -0.846  -0.734  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.115  -1.906  -0.912  0.00  0.00           O+0
HETATM   34  N   UNK     0      -5.061   0.478  -0.882  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.080   1.465  -0.607  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.375   2.794  -1.970  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.909   1.680  -3.267  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.701   2.861  -2.618  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.842  -1.013   1.395  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.944  -2.172  -0.742  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.432  -1.239  -1.226  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.873  -2.882   1.123  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.445   1.579   1.853  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.949   0.359   2.995  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.838   1.694   2.804  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.042   3.245   1.085  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.090   5.492   0.828  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.276   5.754   0.169  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.660   3.762  -0.211  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.865  -3.817  -0.603  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.046  -6.105  -0.437  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.675  -6.545   0.189  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.843  -4.706   0.639  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.047   0.625  -1.151  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.966   2.117  -1.490  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.437   2.062   0.279  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   10                                             
CONECT    6    5   39                                                       
CONECT    7    5    8   40   41                                             
CONECT    8    7    9   29   42                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12    5                                             
CONECT   11   10   43   44   45                                             
CONECT   12   10   13   31                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   46                                                  
CONECT   15   14   16   47                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   49                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   35                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   26   51                                                  
CONECT   26   25   27   52                                                  
CONECT   27   26   28   53                                                  
CONECT   28   27   29   23                                                  
CONECT   29   28   30    8                                                  
CONECT   30   29   31   22                                                  
CONECT   31   30   12   19                                                  
CONECT   32   21   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   54                                                  
CONECT   35   34   20   55   56                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   35                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

RDKit          3D

56 63  0  0  0  0  0  0  0  0999 V2000
    4.5226    2.1765   -2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    1.2686   -1.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    0.8269   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801    1.2774   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -0.1379    0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9615   -0.4422    0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -1.4509   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -1.9289    0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5386   -0.9543    1.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.2884    1.1004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5271    1.0714    2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    0.9028    0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.2121    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3298    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    4.6084    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    4.7717    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6142    3.6621    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    2.4158    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.1679    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.7134   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6674   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -1.5626   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.9303   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -3.9602   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -5.2660   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -5.5400    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -4.5158    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -3.2100    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -2.0851    0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -1.0663    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    0.2905    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   -0.8461   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146   -1.9061   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0609    0.4775   -0.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    1.4650   -0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.7936   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.6797   -3.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    2.8609   -2.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8418   -1.0129    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.1723   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -1.2388   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.8820    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    1.5787    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    0.3585    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    1.6945    2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    3.2451    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    5.4917    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    5.7543    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    3.7616   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -3.8175   -0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -6.1050   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -6.5445    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -4.7056    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0470    0.6253   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    2.1169   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    2.0617    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 10  5  1  0
 31 12  1  0
 29  8  1  0
 18 13  1  0
 31 19  1  0
 35 20  1  0
 30 22  1  0
 28 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  1
 11 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 34 54  1  0
 35 55  1  0
 35 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3'-(S)-Epi-K-252a	MeSH
Staurosporine aglycone	MeSH
Staurosporinone	MeSH

Chemical Formula

C₂₇H₂₁N₃O₅

Average Mass

467.4810 Da

Monoisotopic Mass

467.14812 Da

IUPAC Name

methyl (15S,16S,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

Traditional Name

methyl (15S,16S,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)N1C3=CC=CC=C3C3=C4CNC(=O)C4=C4C5=CC=CC=C5N2C4=C13

InChI Identifier

InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27-/m1/s1

InChI Key

KOZFSFOOLUUIGY-BLIZRMSTSA-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
Actinomadura sp. SF-2370	Bacteria	KNApSAcK
Nocardiopsis	NPAtlas	3759657
Nocardiopsis sp. K-252a	-	KNApSAcK
Nocardiopsis sp. K-290	-	KNApSAcK
Streptomyces longisporoflavus R-19 (DSM10189)	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	3.48	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.12 m³·mol⁻¹	ChemAxon
Polarizability	49.24 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

NPAtlas ID

NPA002183

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8088061

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9912410

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kase H, Iwahashi K, Matsuda Y: K-252a, a potent inhibitor of protein kinase C from microbial origin. J Antibiot (Tokyo). 1986 Aug;39(8):1059-65. doi: 10.7164/antibiotics.39.1059. [PubMed:3759657 ]

Showing NP-Card for K-252a (NP0021231)

MOL for NP0021231 (K-252a)

3D MOL for NP0021231 (K-252a)

3D SDF for NP0021231 (K-252a)

3D-SDF for NP0021231 (K-252a)

PDB for NP0021231 (K-252a)

3D PDB for NP0021231 (K-252a)

SMILES for NP0021231 (K-252a)

INCHI for NP0021231 (K-252a)

Structure for NP0021231 (K-252a)

3D Structure for NP0021231 (K-252a)