NP-MRD: Showing NP-Card for Alchivemycin A (NP0009375)

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Record Information

Version

1.0

Created at

2020-12-09 06:46:36 UTC

Updated at

2021-07-15 17:03:05 UTC

NP-MRD ID

NP0009375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alchivemycin A

Provided By

NPAtlas

Description

Alchivemycin A is found in Streptomyces sp. It was first documented in 2010 (PMID: 20670006).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

 99104  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012120323D          

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 35 28  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  1  0  0  0
  6 55  1  0  0  0  0
  7 56  1  6  0  0  0
  8 57  1  0  0  0  0
  9 58  1  6  0  0  0
 10 59  1  1  0  0  0
 11 60  1  0  0  0  0
 12 61  1  1  0  0  0
 13 62  1  0  0  0  0
 14 63  1  6  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 17 70  1  0  0  0  0
 18 71  1  0  0  0  0
 18 72  1  0  0  0  0
 19 73  1  0  0  0  0
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 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 30 85  1  1  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 32 89  1  0  0  0  0
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 33 91  1  1  0  0  0
 34 92  1  0  0  0  0
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 34 94  1  0  0  0  0
 35 95  1  6  0  0  0
 36 96  1  1  0  0  0
 38 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C1=C2/C(=O)O[N@](C([H])([H])C2=O)[C@@]([H])([C@@]([H])(O[H])[C@@]([H])(O[H])C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@@]2(C([H])([H])[H])[C@@]2([H])[C@]3([H])O[C@]3([H])[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO10/c1-7-16(3)27(38)30(41)26-31(42)28(39)17(4)10-8-9-11-21-35(6,45-21)25-24(29(40)23-20(37)14-36(26)46-34(23)43)22-18(5)12-15(2)13-19(22)32-33(25)44-32/h7,15,17-19,21-22,24-28,30-33,38-42H,8-14H2,1-6H3/b16-7+,29-23?/t15-,17-,18+,19-,21-,22+,24-,25+,26-,27-,28+,30+,31+,32+,33-,35+/m0/s1

> <INCHI_KEY>
WRAVXSOFTDSTQL-DYPDAOFLSA-N

> <FORMULA>
C35H53NO10

> <MOLECULAR_WEIGHT>
647.806

> <EXACT_MASS>
647.366946911

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.17927003777294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,3S,4R,5R,7S,9S,10R,12S,13R,14S,16S,21S,22R,23R,24R,25R)-24-[(1R,2S,3E)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,22,23-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.0^{3,13}.0^{4,9}.0^{10,12}.0^{14,16}]nonacos-1-ene-27,28-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.6126288923333334

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.758580273984862

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6095511288909634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3542139661670616

> <JCHEM_POLAR_SURFACE_AREA>
172.82

> <JCHEM_REFRACTIVITY>
168.67110000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,3S,4R,5R,7S,9S,10R,12S,13R,14S,16S,21S,22R,23R,24R,25R)-24-[(1R,2S,3E)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,22,23-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.0^{3,13}.0^{4,9}.0^{10,12}.0^{14,16}]nonacos-1-ene-27,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
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 12 14  1  0
 14 15  1  0
 14 16  1  0
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 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 33 35  1  0
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 45 46  2  0
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 22 20  1  0
 36 24  1  0
 45 39  1  0
 27 25  1  0
 35 28  1  0
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  1 48  1  0
  1 49  1  0
  2 50  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  1
  6 55  1  0
  7 56  1  6
  8 57  1  0
  9 58  1  6
 10 59  1  1
 11 60  1  0
 12 61  1  1
 13 62  1  0
 14 63  1  6
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  6
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  6
 25 80  1  1
 27 81  1  1
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 29 83  1  0
 29 84  1  0
 30 85  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
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 33 91  1  1
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  6
 36 96  1  1
 38 97  1  0
 42 98  1  0
 42 99  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      -7.743  -4.143  -0.408  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.597  -3.163  -0.335  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.076  -2.809   0.808  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.620  -3.383   2.067  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.963  -1.840   0.895  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.453  -0.784   1.682  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.502  -1.393  -0.469  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.000  -2.489  -1.189  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.448  -0.290  -0.399  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.046   0.935   0.155  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.739   1.187   1.483  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.821   2.209  -0.607  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.567   2.248  -1.792  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.422   2.619  -0.866  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.468   3.542  -2.103  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.850   3.490   0.244  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.730   4.327  -0.271  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.255   4.715   0.809  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.693   4.401   0.406  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.844   3.057  -0.194  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.773   2.242   0.081  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.970   1.875   0.621  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.354   2.030   2.043  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.704   0.788  -0.148  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.114   1.404  -0.289  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.552   1.731  -1.568  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.017   0.539  -1.074  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.378  -0.781  -1.437  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.344  -1.635  -2.191  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.971  -2.732  -1.387  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.309  -3.074  -2.006  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.199  -2.310   0.023  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.918  -1.937   0.742  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.305  -1.095   1.912  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.881  -1.391  -0.172  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.849  -0.500   0.515  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.684  -1.295   0.947  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.219  -2.542   1.456  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.516  -0.777   0.799  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.059  -0.811  -0.573  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.035  -0.505  -1.752  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.383  -1.586  -0.417  0.00  0.00           C+0
HETATM   43  N   UNK     0      -2.311  -0.756   0.299  0.00  0.00           N+0
HETATM   44  O   UNK     0      -1.640   0.198   1.029  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.445  -0.160   1.759  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.534   0.134   2.949  0.00  0.00           O+0
HETATM   47  H   UNK     0      -8.329  -4.018   0.526  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.386  -3.872  -1.258  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.281  -5.153  -0.508  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.251  -2.781  -1.272  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.907  -4.446   1.910  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.511  -2.750   2.346  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.855  -3.268   2.854  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.062  -2.291   1.380  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.433  -0.680   1.544  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.360  -0.999  -1.023  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.035  -2.353  -2.166  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.163  -0.116  -1.470  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.177   0.816   0.133  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.975   2.095   1.759  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.271   3.022   0.042  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.504   2.440  -1.536  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.730   1.810  -1.173  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.520   3.484  -2.678  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.761   4.540  -1.784  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.248   3.172  -2.818  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.699   4.184   0.519  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.644   2.936   1.172  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.174   5.291  -0.651  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.219   3.917  -1.179  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.030   4.208   1.750  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.235   5.813   1.026  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.905   5.157  -0.413  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.360   4.678   1.215  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.158   2.982  -1.278  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.392   3.072   2.421  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.797   1.462   2.785  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.422   1.669   2.152  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.329   0.784  -1.184  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.496   2.050   0.499  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.105   0.520  -0.907  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.493  -0.655  -2.115  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.153  -0.975  -2.579  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.897  -2.115  -3.102  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.363  -3.663  -1.380  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.519  -4.154  -2.022  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.391  -2.654  -3.046  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.162  -2.599  -1.452  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.696  -3.166   0.564  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.938  -1.489   0.077  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.564  -2.916   1.193  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.592  -0.067   1.705  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.251  -1.568   2.323  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.595  -1.198   2.785  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.270  -2.290  -0.513  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.345  -0.259   1.493  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.523  -2.630   2.393  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.165  -2.468   0.221  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.727  -1.999  -1.357  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   51   52   53                                             
CONECT    5    3    6    7   54                                             
CONECT    6    5   55                                                       
CONECT    7    5    8    9   56                                             
CONECT    8    7   57                                                       
CONECT    9    7   10   43   58                                             
CONECT   10    9   11   12   59                                             
CONECT   11   10   60                                                       
CONECT   12   10   13   14   61                                             
CONECT   13   12   62                                                       
CONECT   14   12   15   16   63                                             
CONECT   15   14   64   65   66                                             
CONECT   16   14   17   67   68                                             
CONECT   17   16   18   69   70                                             
CONECT   18   17   19   71   72                                             
CONECT   19   18   20   73   74                                             
CONECT   20   19   21   22   75                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   20                                             
CONECT   23   22   76   77   78                                             
CONECT   24   22   25   36   79                                             
CONECT   25   24   26   27   80                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   25   81                                             
CONECT   28   27   29   35   82                                             
CONECT   29   28   30   83   84                                             
CONECT   30   29   31   32   85                                             
CONECT   31   30   86   87   88                                             
CONECT   32   30   33   89   90                                             
CONECT   33   32   34   35   91                                             
CONECT   34   33   92   93   94                                             
CONECT   35   33   36   28   95                                             
CONECT   36   35   37   24   96                                             
CONECT   37   36   38   39                                                  
CONECT   38   37   97                                                       
CONECT   39   37   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   98   99                                             
CONECT   43   42   44    9                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   39                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   -7.7434   -4.1433   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971   -3.1626   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0763   -2.8093    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6202   -3.3832    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -1.8403    0.8952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4533   -0.7835    1.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015   -1.3932   -0.4694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0003   -2.4890   -1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.2901   -0.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0462    0.9351    0.1553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7388    1.1869    1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    2.2090   -0.6072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5667    2.2485   -1.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    2.6188   -0.8659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4682    3.5415   -2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    3.4904    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    4.3265   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    4.7151    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    4.4010    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    3.0566   -0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7733    2.2423    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    1.8749    0.6206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3545    2.0303    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    0.7881   -0.1479 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1142    1.4036   -0.2887 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5523    1.7307   -1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    0.5392   -1.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3776   -0.7812   -1.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3439   -1.6352   -2.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -2.7317   -1.3868 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3089   -3.0735   -2.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -2.3102    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179   -1.9366    0.7423 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3054   -1.0950    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806   -1.3905   -0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8491   -0.4997    0.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6842   -1.2950    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.5417    1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -0.7773    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.8110   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -0.5046   -1.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -1.5861   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -0.7562    0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    0.1979    1.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.1600    1.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    0.1343    2.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3287   -4.0179    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3859   -3.8718   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812   -5.1532   -0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510   -2.7805   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -4.4459    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5108   -2.7500    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -3.2682    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0616   -2.2913    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4332   -0.6799    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.9993   -1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346   -2.3534   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.1155   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    0.8155    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750    2.0945    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    3.0218    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5036    2.4396   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.8101   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    3.4840   -2.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    4.5404   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    3.1721   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994    4.1835    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6438    2.9363    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    5.2914   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    3.9166   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    4.2084    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    5.8131    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    5.1566   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    4.6778    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    2.9821   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    3.0721    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.4618    2.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    1.6685    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    0.7838   -1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    2.0496    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1054    0.5202   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932   -0.6550   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528   -0.9747   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -2.1153   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -3.6627   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187   -4.1539   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -2.6537   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   -2.5986   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6955   -3.1661    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376   -1.4887    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -2.9159    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -0.0674    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   -1.5678    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -1.1976    2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -2.2897   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -0.2593    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -2.6303    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -2.4679    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -1.9994   -1.3571 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

C₃₅H₅₃NO₁₀

Average Mass

647.8060 Da

Monoisotopic Mass

647.36695 Da

IUPAC Name

(1Z,3S,4R,5R,7S,9S,10R,12S,13R,14S,16S,21S,22R,23R,24R,25R)-24-[(1R,2S,3E)-1,2-dihydroxy-3-methylpent-3-en-1-yl]-2,22,23-trihydroxy-5,7,14,21-tetramethyl-11,15,26-trioxa-25-azahexacyclo[23.2.2.0^{3,13}.0^{4,9}.0^{10,12}.0^{14,16}]nonacos-1-ene-27,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C(C)[C@H](O)[C@H](O)[C@H]1[C@@H](O)[C@H](O)[C@@H](C)CCCC[C@@H]2O[C@@]2(C)[C@H]2[C@@H]3O[C@@H]3[C@H]3C[C@@H](C)C[C@@H](C)[C@H]3[C@@H]2C(O)=C2C(=O)CN1OC2=O

InChI Identifier

InChI=1S/C35H53NO10/c1-7-16(3)27(38)30(41)26-31(42)28(39)17(4)10-8-9-11-21-35(6,45-21)25-24(29(40)23-20(37)14-36(26)46-34(23)43)22-18(5)12-15(2)13-19(22)32-33(25)44-32/h7,15,17-19,21-22,24-28,30-33,38-42H,8-14H2,1-6H3/b16-7?,29-23-/t15-,17-,18+,19-,21-,22+,24-,25+,26-,27-,28+,30+,31+,32+,33-,35+/m0/s1

InChI Key

WRAVXSOFTDSTQL-DYPDAOFLSA-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	20670006

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	2.57	ALOGPS
logP	2.61	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	168.67 m³·mol⁻¹	ChemAxon
Polarizability	70.18 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Igarashi Y, Kim Y, In Y, Ishida T, Kan Y, Fujita T, Iwashita T, Tabata H, Onaka H, Furumai T: Alchivemycin A, a bioactive polycyclic polyketide with an unprecedented skeleton from Streptomyces sp. Org Lett. 2010 Aug 6;12(15):3402-5. doi: 10.1021/ol1012982. [PubMed:20670006 ]

Showing NP-Card for Alchivemycin A (NP0009375)

MOL for NP0009375 (Alchivemycin A)

3D MOL for NP0009375 (Alchivemycin A)

3D SDF for NP0009375 (Alchivemycin A)

3D-SDF for NP0009375 (Alchivemycin A)

PDB for NP0009375 (Alchivemycin A)

3D PDB for NP0009375 (Alchivemycin A)

SMILES for NP0009375 (Alchivemycin A)

INCHI for NP0009375 (Alchivemycin A)

Structure for NP0009375 (Alchivemycin A)

3D Structure for NP0009375 (Alchivemycin A)