NP-MRD: Showing NP-Card for Alloaureothin (NP0007103)

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Record Information

Version

2.0

Created at

2020-12-09 03:59:23 UTC

Updated at

2021-07-15 16:56:40 UTC

NP-MRD ID

NP0007103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alloaureothin

Provided By

NPAtlas

Description

Alloaureothin is found in Streptomyces sp. MM23. Alloaureothin was first documented in 2007 (PMID: 17551211). Based on a literature review very few articles have been published on 2-methoxy-3,5-dimethyl-6-{4-[2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]oxolan-2-yl}-4H-pyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

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M  CHG  2  17   1  19  -1
M  END

     RDKit          3D

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M  CHG  2  17   1  19  -1
M  END


  Mrv1652306242118373D          

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   -0.6279   -1.7583    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7389   -1.5157    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -0.5251    3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.2746    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    1.3964   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0638    0.2052    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480   -0.3653   -1.5430 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  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28  3  2  0  0  0  0
 23  6  1  0  0  0  0
 21 13  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  6 33  1  6  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
NP0007103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(\C(=C(/[H])C1=C([H])C([H])=C(C([H])=C1[H])[N+]([O-])=O)\C([H])([H])[H])=C1\C([H])([H])O[C@@]([H])(C2=C(C(=O)C(=C(OC([H])([H])[H])O2)C([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10+/t19-/m1/s1

> <INCHI_KEY>
GQKXCBCSVYJUMI-UHFFFAOYSA-N

> <FORMULA>
C22H23NO6

> <MOLECULAR_WEIGHT>
397.427

> <EXACT_MASS>
397.152537465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34917159011408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4-{3-[5-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl}phenyl)nitro]-lambda1-oxidanyl

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.303924123333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.143230967775394

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
120.8663

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl}phenylnitro)-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.2497    0.2452   -3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    1.3025   -2.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    0.8412   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.7826   -0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    0.3528    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.3032    1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9242    1.1697    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.2377    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    0.0593    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.1758    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -1.5863    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    0.7116   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.4661   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.9909   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.6556   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -0.2012   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0277   -0.5934   -1.2273 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.6037   -1.5542   -0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    0.0417   -2.2208 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.0508   -0.7175    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -0.3812    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -0.8449    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.2005    2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.0639    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.5129    2.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -0.0191    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7229   -0.3601    1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.4528   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    0.4644   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.4791   -4.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.7035   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    0.0312   -3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.6955    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    1.6410   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.9936    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.2751    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -1.7682    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -1.9200   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -2.2828    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.7263   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.6732   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.0593   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -1.3571    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.7692    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -1.7583    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.9761    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.5157    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -0.5251    3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.2746    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    1.3964   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0638    0.2052    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480   -0.3653   -1.5430 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  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28  3  2  0
 23  6  1  0
 21 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  CHG  2  17   1  19  -1
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      -5.250   0.245  -3.277  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.176   1.303  -2.292  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.914   0.841  -1.001  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.725   0.783  -0.522  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.404   0.353   0.678  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.060   0.303   1.089  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.924   1.170   0.708  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.156   0.238   0.733  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.363   0.059   0.519  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.749  -0.176   0.282  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.255  -1.586   0.532  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.614   0.712  -0.118  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.004   0.466  -0.354  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.669   0.991  -1.471  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.959   0.656  -1.733  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.699  -0.201  -0.937  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.028  -0.593  -1.227  0.00  0.00           N+1
HETATM   18  O   UNK     0       9.604  -1.554  -0.621  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.717   0.042  -2.221  0.00  0.00           O-1
HETATM   20  C   UNK     0       7.051  -0.718   0.187  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.721  -0.381   0.454  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.447  -0.845   1.774  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.584  -0.201   2.245  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.469  -0.064   1.467  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.157  -0.513   2.863  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.746  -0.019   1.020  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.723  -0.360   1.695  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.999   0.453  -0.281  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.373   0.464  -0.816  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.566   0.479  -4.161  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.819  -0.704  -2.869  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.277   0.031  -3.535  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.693  -0.696   0.341  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.074   1.641  -0.333  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.755   1.994   1.437  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.043  -1.275   0.178  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.354  -1.768   1.610  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.017  -1.920  -0.145  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.357  -2.283   0.272  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.245   1.726  -0.271  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.067   1.673  -2.105  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.489   1.059  -2.607  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.616  -1.357   0.834  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.301  -0.769   1.373  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.628  -1.758   1.248  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.272  -0.976   2.559  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.739  -1.516   2.907  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.134  -0.525   3.418  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.499   0.275   3.319  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.603   1.396  -1.327  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.064   0.205   0.028  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.548  -0.365  -1.543  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   23   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   22                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   37   38   39                                             
CONECT   12   10   13   40                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   43                                                  
CONECT   21   20   13   44                                                  
CONECT   22    8   23   45   46                                             
CONECT   23   22    6                                                       
CONECT   24    5   25   26                                                  
CONECT   25   24   47   48   49                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29    3                                                  
CONECT   29   28   50   51   52                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
   -5.2497    0.2452   -3.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    1.3025   -2.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    0.8412   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.7826   -0.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044    0.3528    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.3032    1.0888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9242    1.1697    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    0.2377    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627    0.0593    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.1758    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -1.5863    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    0.7116   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041    0.4661   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688    0.9909   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    0.6556   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -0.2012   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0277   -0.5934   -1.2273 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.6037   -1.5542   -0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    0.0417   -2.2208 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.0508   -0.7175    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -0.3812    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -0.8449    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.2005    2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4689   -0.0639    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1568   -0.5129    2.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -0.0191    1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7229   -0.3601    1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9987    0.4528   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    0.4644   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.4791   -4.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8187   -0.7035   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2766    0.0312   -3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.6955    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    1.6410   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.9936    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.2751    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -1.7682    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -1.9200   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -2.2828    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.7263   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    1.6732   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.0593   -2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6163   -1.3571    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.7692    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -1.7583    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -0.9761    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -1.5157    2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -0.5251    3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    0.2746    3.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029    1.3964   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0638    0.2052    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480   -0.3653   -1.5430 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  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28  3  2  0
 23  6  1  0
 21 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  CHG  2  17   1  19  -1
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
Alloaureothin	MeSH
Mycolutein	MeSH

Chemical Formula

C₂₂H₂₃NO₆

Average Mass

397.4270 Da

Monoisotopic Mass

397.15254 Da

IUPAC Name

[(4-{3-[5-(6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl}phenyl)nitro]-lambda1-oxidanyl

Traditional Name

(4-{3-[5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-en-1-yl}phenylnitro)-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C(C)=C(O1)C1CC(CO1)=CC(C)=CC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3

InChI Key

GQKXCBCSVYJUMI-UHFFFAOYSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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. MM23	NPAtlas	17551211

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Tetrahydrofuran
Vinylogous ester
C-nitro compound
Organic nitro compound
Cyclic ketone
Dialkyl ether
Ether
Organic oxoazanium
Oxacycle
Organoheterocyclic compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:80024 )

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	3.57	ALOGPS
logP	4.3	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	87.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.87 m³·mol⁻¹	ChemAxon
Polarizability	42.35 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

NPA003790

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2998228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3769562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ueda JY, Hashimoto J, Nagai A, Nakashima T, Komaki H, Anzai K, Harayama S, Doi T, Takahashi T, Nagasawa K, Natsume T, Takagi M, Shin-ya K: New aureothin derivative, alloaureothin, from Streptomyces sp. MM23. J Antibiot (Tokyo). 2007 May;60(5):321-4. doi: 10.1038/ja.2007.41. [PubMed:17551211 ]

Showing NP-Card for Alloaureothin (NP0007103)

MOL for NP0007103 (Alloaureothin)

3D MOL for NP0007103 (Alloaureothin)

3D SDF for NP0007103 (Alloaureothin)

3D-SDF for NP0007103 (Alloaureothin)

PDB for NP0007103 (Alloaureothin)

3D PDB for NP0007103 (Alloaureothin)

SMILES for NP0007103 (Alloaureothin)

INCHI for NP0007103 (Alloaureothin)

Structure for NP0007103 (Alloaureothin)

3D Structure for NP0007103 (Alloaureothin)