NP-MRD: Showing NP-Card for N-acetylaureothamine (NP0003522)

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Record Information

Version

2.0

Created at

2020-12-09 00:44:44 UTC

Updated at

2021-07-15 16:46:38 UTC

NP-MRD ID

NP0003522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-acetylaureothamine

Provided By

NPAtlas

Description

N-acetylaureothamine is found in Streptomyces, Streptomyces netropsis and Streptomyces netropsis JCM 4544. Based on a literature review very few articles have been published on N-{4-[(1E)-2-{[(3Z)-5-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)oxolan-3-ylidene]methyl}prop-1-en-1-yl]phenyl}ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

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M  END

     RDKit          3D

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  Mrv1652306242117483D          

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   -2.4328   -0.8451    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.7642    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.2055    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.4936   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.4475   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.3290   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -0.3733    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    2.0230    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    2.0619   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.0943   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673    0.5392   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -0.7163   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -1.1756    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -1.9916    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -2.0948    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.0579   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    1.7947   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    2.1593   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.1321   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.7109   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346   -1.4290   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1508    0.3339   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8536   -0.2637    0.9824 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29  3  2  0  0  0  0
 24  6  1  0  0  0  0
 22 13  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 34  1  1  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[H])C1=C([H])C([H])=C(\C([H])=C(\C(\[H])=C2/C([H])([H])O[C@@]([H])(C3=C(C(=O)C(=C(OC([H])([H])[H])O3)C([H])([H])[H])C([H])([H])[H])C2([H])[H])/C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO5/c1-14(10-18-6-8-20(9-7-18)25-17(4)26)11-19-12-21(29-13-19)23-15(2)22(27)16(3)24(28-5)30-23/h6-11,21H,12-13H2,1-5H3,(H,25,26)/b14-10+,19-11-/t21-/m1/s1

> <INCHI_KEY>
ZTZOKXOFRGHKSG-YPJQUURKSA-N

> <FORMULA>
C24H27NO5

> <MOLECULAR_WEIGHT>
409.482

> <EXACT_MASS>
409.188922973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.072641853248435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(1E)-3-[(3Z,5R)-5-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl]phenyl}acetamide

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.6016503013333327

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.42438931635677

> <JCHEM_PKA_STRONGEST_BASIC>
-3.945865011829746

> <JCHEM_POLAR_SURFACE_AREA>
73.86000000000001

> <JCHEM_REFRACTIVITY>
129.40879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(1E)-3-[(3Z,5R)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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   10.5472   -0.5444   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8562   -1.1605    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    0.6902   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    0.5261   -1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    1.0037   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    1.8131   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626    0.7199   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3249    1.1271   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -0.0359   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565   -0.3871   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9266   -3.0079    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -2.8160    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0923    0.4936   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.4475   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.3290   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -0.3733    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    2.0230    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    2.0619   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.0943   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673    0.5392   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -0.7163   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -1.1756    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -1.9916    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -2.0948    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.0579   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    1.7947   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    2.1593   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.1321   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.7109   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346   -1.4290   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1508    0.3339   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8536   -0.2637    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29  3  2  0
 24  6  1  0
 22 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  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      -6.960  -2.625   1.634  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.809  -1.242   1.873  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.227  -0.473   0.852  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.956  -0.178   0.818  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.404   0.538  -0.129  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.972   0.843  -0.121  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.177   0.191   0.957  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.778   0.304   0.361  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.309   0.081   1.039  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.667   0.167   0.553  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.967   0.482  -0.842  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.654  -0.103   1.427  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.050  -0.047   1.079  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.646   1.081   0.574  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.974   1.150   0.220  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.807   0.026   0.368  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.161   0.140  -0.003  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.142  -0.861   0.020  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.547  -0.544  -0.419  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.966  -2.049   0.383  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.198  -1.094   0.874  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.856  -1.161   1.230  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.946   0.690  -1.027  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.310   0.526  -1.301  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.214   1.004  -1.145  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.608   1.813  -2.224  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.563   0.720  -1.155  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.325   1.127  -2.062  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.094  -0.036  -0.138  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.556  -0.387  -0.080  0.00  0.00           C+0
HETATM   31  H   UNK     0      -7.927  -3.008   2.030  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.941  -2.816   0.559  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.107  -3.166   2.108  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.804   1.958  -0.004  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.433  -0.845   1.178  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.171   0.764   1.912  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.124  -0.206   2.103  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.092   0.494  -1.043  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.682  -0.448  -1.434  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.483   1.329  -1.293  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.336  -0.373   2.434  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.093   2.023   0.426  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.418   2.062  -0.178  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.500   1.094  -0.346  0.00  0.00           H+0
HETATM   45  H   UNK     0      10.767   0.539  -0.204  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.695  -0.716  -1.498  0.00  0.00           H+0
HETATM   47  H   UNK     0      11.235  -1.176   0.166  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.824  -1.992   1.002  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.477  -2.095   1.620  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.427   0.058  -1.783  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.773   1.795  -1.215  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.403   2.159  -2.935  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.961   1.132  -2.844  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.088   2.711  -1.879  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.735  -1.429  -0.373  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.151   0.334  -0.664  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.854  -0.264   0.982  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   24   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   23                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   38   39   40                                             
CONECT   12   10   13   41                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   45   46   47                                             
CONECT   20   18                                                            
CONECT   21   16   22   48                                                  
CONECT   22   21   13   49                                                  
CONECT   23    8   24   50   51                                             
CONECT   24   23    6                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25   52   53   54                                             
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30    3                                                  
CONECT   30   29   55   56   57                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -6.9596   -2.6246    1.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8088   -1.2421    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5626    0.7199   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3249    1.1271   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -0.0359   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5565   -0.3871   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9266   -3.0079    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -2.8160    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8039    1.9577   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -0.8451    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.7642    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -0.2055    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.4936   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.4475   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.3290   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -0.3733    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933    2.0230    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4184    2.0619   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.0943   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7673    0.5392   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -0.7163   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2354   -1.1756    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236   -1.9916    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -2.0948    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.0579   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    1.7947   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    2.1593   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608    1.1321   -2.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0880    2.7109   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346   -1.4290   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1508    0.3339   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8536   -0.2637    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29  3  2  0
 24  6  1  0
 22 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  1
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-{4-[(1E)-2-{[(3Z)-5-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)oxolan-3-ylidene]methyl}prop-1-en-1-yl]phenyl}ethanimidate	Generator

Chemical Formula

C₂₄H₂₇NO₅

Average Mass

409.4820 Da

Monoisotopic Mass

409.18892 Da

IUPAC Name

N-{4-[(1E)-3-[(3Z,5R)-5-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl]phenyl}acetamide

Traditional Name

N-{4-[(1E)-3-[(3Z,5R)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl]phenyl}acetamide

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C(C)=C(O1)C1C\C(CO1)=C\C(\C)=C\C1=CC=C(NC(C)=O)C=C1

InChI Identifier

InChI=1S/C24H27NO5/c1-14(10-18-6-8-20(9-7-18)25-17(4)26)11-19-12-21(29-13-19)23-15(2)22(27)16(3)24(28-5)30-23/h6-11,21H,12-13H2,1-5H3,(H,25,26)/b14-10+,19-11-

InChI Key

ZTZOKXOFRGHKSG-YPJQUURKSA-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	NPAtlas	11079808
Streptomyces netropsis	LOTUS Database	35616633
Streptomyces netropsis JCM 4544	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	3.16	ALOGPS
logP	3.6	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.41 m³·mol⁻¹	ChemAxon
Polarizability	47.07 Å³	ChemAxon
Number of Rings	3	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

NPA016367

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8154461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9978869

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-acetylaureothamine (NP0003522)

MOL for NP0003522 (N-acetylaureothamine)

3D MOL for NP0003522 (N-acetylaureothamine)

3D SDF for NP0003522 (N-acetylaureothamine)

3D-SDF for NP0003522 (N-acetylaureothamine)

PDB for NP0003522 (N-acetylaureothamine)

3D PDB for NP0003522 (N-acetylaureothamine)

SMILES for NP0003522 (N-acetylaureothamine)

INCHI for NP0003522 (N-acetylaureothamine)

Structure for NP0003522 (N-acetylaureothamine)

3D Structure for NP0003522 (N-acetylaureothamine)