NP-MRD: Showing NP-Card for Piperazimycin C (NP0006826)

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Record Information

Version

1.0

Created at

2020-12-09 03:45:07 UTC

Updated at

2021-07-15 16:55:54 UTC

NP-MRD ID

NP0006826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Piperazimycin C

Provided By

NPAtlas

Description

Piperazimycin C is found in Streptomyces sp. It was first documented in 2007 (PMID: 17221946). Based on a literature review very few articles have been published on Piperazimycin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

100103  0  0  0  0            999 V2000
    9.4709    1.3376    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443    1.2471    1.3996 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1600    0.4883    2.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6521   -0.8952    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    0.3742    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.8139    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.6491    0.0338 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


  Mrv1652307012119073D          

100103  0  0  0  0            999 V2000
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 10  1  0  0  0  0
 20 14  1  0  0  0  0
 40 34  1  0  0  0  0
 49 43  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 55  1  0  0  0  0
  2 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8 64  1  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 10 67  1  1  0  0  0
 11 68  1  0  0  0  0
 14 69  1  6  0  0  0
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 45 97  1  6  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
 48100  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(N([H])C(=O)[C@@]2([H])N(N([H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])C(=O)[C@]2([H])N(N([H])C([H])([H])[C@@]([H])(Cl)C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(N([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C(=O)C([H])([H])OC1=O)C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H49ClN8O10/c1-4-18(2)8-6-5-7-9-22-29(48)41-25(10-19(33)13-34-41)30(49)40-24(12-21(44)15-36-40)28(47)38-32(3,17-42)31(50)51-16-26(45)39-23(27(46)37-22)11-20(43)14-35-39/h5-8,18-25,34-36,42-44H,4,9-17H2,1-3H3,(H,37,46)(H,38,47)/b7-5+,8-6+/t18-,19-,20+,21-,22-,23+,24-,25+,32-/m0/s1

> <INCHI_KEY>
ZMXLUTHDKBRUFP-PQVQDFRPSA-N

> <FORMULA>
C32H49ClN8O10

> <MOLECULAR_WEIGHT>
741.24

> <EXACT_MASS>
740.3260175

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.80319546074146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,10S,13R,15R,23S,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E,6S)-6-methylocta-2,4-dien-1-yl]-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triacontane-2,9,12,19,22,25-hexone

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-3.0796828639999982

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.08243155493545

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.29783233984888

> <JCHEM_PKA_STRONGEST_BASIC>
4.030320690102566

> <JCHEM_POLAR_SURFACE_AREA>
242.20999999999998

> <JCHEM_REFRACTIVITY>
214.3262

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,10S,13R,15R,23S,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E,6S)-6-methylocta-2,4-dien-1-yl]-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triacontane-2,9,12,19,22,25-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    9.4709    1.3376    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443    1.2471    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    0.4883    2.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6521   -0.8952    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    0.3742    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.8139    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.6491    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.0851    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.9795   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.1435   -0.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -1.1529    0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -2.4223    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1637   -3.2630   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0680   -4.1465   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -5.2407   -2.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3697    2.5319   -4.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2144    0.1881   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  2  0
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 34 35  1  0
 35 36  1  0
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 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
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 50 51  2  0
 50 10  1  0
 20 14  1  0
 40 34  1  0
 49 43  1  0
  1 52  1  0
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  2 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  1
 11 68  1  0
 14 69  1  6
 15 70  1  0
 15 71  1  0
 16 72  1  6
 17 73  1  0
 18 74  1  0
 18 75  1  0
 19 76  1  0
 23 77  1  0
 23 78  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  0
 34 86  1  1
 35 87  1  0
 35 88  1  0
 36 89  1  1
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 43 94  1  6
 44 95  1  0
 44 96  1  0
 45 97  1  6
 47 98  1  0
 47 99  1  0
 48100  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.471   1.338   2.404  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.344   1.247   1.400  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.160   0.488   2.003  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.652  -0.895   2.364  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.112   0.374   0.951  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.878   0.814   1.134  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.936   0.649   0.034  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.703   1.085   0.206  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.633   0.980  -0.843  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.477   0.144  -0.285  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.956  -1.153   0.052  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.391  -2.422   0.074  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.308  -3.036   1.217  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.164  -3.263  -1.003  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.068  -4.146  -1.416  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.656  -5.241  -2.340  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.787  -5.985  -2.635  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.337  -6.117  -1.563  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.514  -5.305  -1.405  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.218  -4.168  -0.563  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.995  -4.105   0.606  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.932  -5.194   1.329  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.848  -2.993   1.100  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.974  -2.817   0.317  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.520  -1.816  -0.371  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.668  -1.922  -1.641  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.025  -0.502   0.122  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.074  -0.365   1.583  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.517  -0.511  -0.328  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.002   0.738   0.025  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.392   0.575  -0.601  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.871   1.783  -0.113  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.386   2.852  -0.585  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.815   1.910   0.865  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.435   2.570   2.111  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.057   4.037   2.192  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.592   4.790   1.173  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.559   4.168   2.288  0.00  0.00           C+0
HETATM   39  N   UNK     0      -0.867   3.112   1.599  0.00  0.00           N+0
HETATM   40  N   UNK     0      -1.690   2.741   0.493  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.315   3.213  -0.754  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.899   4.435  -0.772  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.313   2.550  -2.053  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.435   3.236  -3.053  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.370   2.532  -4.364  0.00  0.00           C+0
HETATM   46 Cl   UNK     0      -1.622   3.099  -5.508  0.00  0.00          Cl+0
HETATM   47  C   UNK     0      -0.384   1.036  -4.250  0.00  0.00           C+0
HETATM   48  N   UNK     0      -1.429   0.559  -3.366  0.00  0.00           N+0
HETATM   49  N   UNK     0      -1.127   1.140  -2.084  0.00  0.00           N+0
HETATM   50  C   UNK     0      -0.741   0.224  -1.107  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.569  -0.740  -0.847  0.00  0.00           O+0
HETATM   52  H   UNK     0       9.355   0.474   3.094  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.421   2.308   2.915  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.456   1.269   1.897  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.742   0.731   0.517  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.046   2.281   1.131  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.793   1.050   2.884  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.518  -1.203   1.717  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.946  -0.985   3.420  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.829  -1.613   2.101  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.413  -0.093   0.016  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.609   1.271   2.070  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.214   0.188  -0.901  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.455   1.541   1.152  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.316   2.024  -1.010  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.026   0.453  -1.706  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.206   0.737   0.658  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.995  -1.148   0.381  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.379  -2.770  -1.951  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.380  -4.603  -0.453  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.818  -3.461  -1.814  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.181  -4.908  -3.265  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.011  -6.564  -1.846  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.618  -7.015  -2.108  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.158  -6.351  -0.611  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.821  -4.972  -2.336  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.147  -3.312   2.167  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.227  -2.120   1.293  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.772   0.490   1.823  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.608  -1.241   2.077  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.171  -0.220   2.149  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.032  -1.301   0.237  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.534  -0.640  -1.419  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.815   1.009  -0.445  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.346   0.377  -1.674  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.378   0.970   1.222  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.521   2.477   2.085  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.063   2.099   3.044  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.479   4.406   3.148  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.290   5.430   1.478  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.272   5.138   1.807  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.195   4.173   3.345  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.794   2.309   2.260  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.372   2.723  -2.463  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.577   3.491  -2.695  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.919   4.250  -3.233  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.613   2.815  -4.843  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.595   0.728  -3.795  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.462   0.619  -5.264  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.336   0.965  -3.708  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4    5   57                                             
CONECT    4    3   58   59   60                                             
CONECT    5    3    6   61                                                  
CONECT    6    5    7   62                                                  
CONECT    7    6    8   63                                                  
CONECT    8    7    9   64                                                  
CONECT    9    8   10   65   66                                             
CONECT   10    9   11   50   67                                             
CONECT   11   10   12   68                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20   69                                             
CONECT   15   14   16   70   71                                             
CONECT   16   15   17   18   72                                             
CONECT   17   16   73                                                       
CONECT   18   16   19   74   75                                             
CONECT   19   18   20   76                                                  
CONECT   20   19   21   14                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   77   78                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   31                                             
CONECT   28   27   79   80   81                                             
CONECT   29   27   30   82   83                                             
CONECT   30   29   84                                                       
CONECT   31   27   32   85                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40   86                                             
CONECT   35   34   36   87   88                                             
CONECT   36   35   37   38   89                                             
CONECT   37   36   90                                                       
CONECT   38   36   39   91   92                                             
CONECT   39   38   40   93                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49   94                                             
CONECT   44   43   45   95   96                                             
CONECT   45   44   46   47   97                                             
CONECT   46   45                                                            
CONECT   47   45   48   98   99                                             
CONECT   48   47   49  100                                                  
CONECT   49   48   50   43                                                  
CONECT   50   49   51   10                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  206    0
END

RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    9.4709    1.3376    2.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443    1.2471    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    0.4883    2.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6521   -0.8952    2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    0.3742    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    0.8139    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.6491    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.0851    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.9795   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    0.1435   -0.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9560   -1.1529    0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -2.4223    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -3.0358    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -3.2630   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0680   -4.1465   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -5.2407   -2.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7871   -5.9850   -2.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -6.1169   -1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -5.3048   -1.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -4.1678   -0.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -4.1049    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -5.1945    1.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.9925    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -2.8175    0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202   -1.8162   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -1.9215   -1.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -0.5021    0.1224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0741   -0.3650    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170   -0.5107   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015    0.7380    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    0.5748   -0.6005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712    1.7831   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    2.8517   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    1.9099    0.8652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4353    2.5701    2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    4.0365    2.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5921    4.7898    1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    4.1676    2.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    3.1125    1.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    2.7412    0.4927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    3.2131   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993    4.4354   -0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.5501   -2.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4351    3.2359   -3.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    2.5319   -4.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6223    3.0989   -5.5079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    1.0360   -4.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.5591   -3.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    1.1404   -2.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409    0.2239   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686   -0.7398   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3553    0.4736    3.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4205    2.3075    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4555    1.2687    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7416    0.7311    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0455    2.2812    1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    1.0504    2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179   -1.2028    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462   -0.9853    3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8293   -1.6125    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132   -0.0926    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.2712    2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.1881   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    1.5408    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161    2.0242   -1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.4526   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.7369    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.1481    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.7697   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -4.6030   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -3.4613   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -4.9084   -3.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -6.5637   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -7.0150   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -6.3508   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -4.9724   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -3.3120    2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.1200    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    0.4904    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081   -1.2409    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -0.2203    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321   -1.3011    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341   -0.6395   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150    1.0087   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456    0.3771   -1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.9703    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206    2.4771    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    2.0993    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    4.4064    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902    5.4298    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    5.1384    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    4.1727    3.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    2.3093    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    2.7230   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    3.4915   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    4.2502   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5949    0.7282   -3.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    0.6186   -5.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.9646   -3.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₄₉ClN₈O₁₀

Average Mass

741.2400 Da

Monoisotopic Mass

740.32602 Da

IUPAC Name

(3R,5S,10S,13R,15R,23S,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E,6S)-6-methylocta-2,4-dien-1-yl]-21-oxa-1,7,8,11,17,18,24,30-octaazatetracyclo[24.4.0.0^{3,8}.0^{13,18}]triacontane-2,9,12,19,22,25-hexone

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C\C=C\C[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O

InChI Identifier

InChI=1S/C32H49ClN8O10/c1-4-18(2)8-6-5-7-9-22-29(48)41-25(10-19(33)13-34-41)30(49)40-24(12-21(44)15-36-40)28(47)38-32(3,17-42)31(50)51-16-26(45)39-23(27(46)37-22)11-20(43)14-35-39/h5-8,18-25,34-36,42-44H,4,9-17H2,1-3H3,(H,37,46)(H,38,47)/b7-5+,8-6+/t18?,19-,20+,21-,22-,23+,24-,25+,32-/m0/s1

InChI Key

ZMXLUTHDKBRUFP-PQVQDFRPSA-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
Streptomyces sp.	NPAtlas	17221946

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	-0.77	ALOGPS
logP	-3.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	214.33 m³·mol⁻¹	ChemAxon
Polarizability	74.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018371

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17261134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16103274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miller ED, Kauffman CA, Jensen PR, Fenical W: Piperazimycins: cytotoxic hexadepsipeptides from a marine-derived bacterium of the genus Streptomyces. J Org Chem. 2007 Jan 19;72(2):323-30. doi: 10.1021/jo061064g. [PubMed:17221946 ]

Showing NP-Card for Piperazimycin C (NP0006826)

MOL for NP0006826 (Piperazimycin C)

3D MOL for NP0006826 (Piperazimycin C)

3D SDF for NP0006826 (Piperazimycin C)

3D-SDF for NP0006826 (Piperazimycin C)

PDB for NP0006826 (Piperazimycin C)

3D PDB for NP0006826 (Piperazimycin C)

SMILES for NP0006826 (Piperazimycin C)

INCHI for NP0006826 (Piperazimycin C)

Structure for NP0006826 (Piperazimycin C)

3D Structure for NP0006826 (Piperazimycin C)