NP-MRD: Showing NP-Card for (10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one (NP0243694)

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Record Information

Version

2.0

Created at

2022-09-07 04:18:09 UTC

Updated at

2022-09-07 04:18:09 UTC

NP-MRD ID

NP0243694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one is found in Aspergillus ochraceus. Based on a literature review very few articles have been published on Ochrazepine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120263D          

 62 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120263D          

 62 66  0  0  0  0            999 V2000
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  2  0  0  0  0
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  8 23  2  0  0  0  0
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 27 28  1  0  0  0  0
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 28  2  1  0  0  0  0
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 26  6  1  0  0  0  0
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 34 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[C@@]([H])(C2=C([H])[C@]([H])(O[H])[C@]([H])(OC2=O)C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])=C2C(=C1[H])N1C(=O)C3=C([H])C([H])=C([H])C([H])=C3N=C1[C@@]([H])(N([H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O8/c1-11-23-28-17-7-5-4-6-14(17)25(34)29(23)18-10-20(32)21(9-15(18)24(33)27-11)37-22(12(2)30)16-8-19(31)13(3)36-26(16)35/h4-13,19,22,30-32H,1-3H3,(H,27,33)/t11-,12-,13+,19-,22+/m0/s1

> <INCHI_KEY>
MRZXHXHWDUNABW-SIONPBSTSA-N

> <FORMULA>
C26H25N3O8

> <MOLECULAR_WEIGHT>
507.499

> <EXACT_MASS>
507.164164777

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.443658629617644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S)-4-hydroxy-5-[(1S,2S)-2-hydroxy-1-[(5S,6R)-5-hydroxy-6-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.2807002086666675

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.615593216273105

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.560863653205663

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4410216599873094

> <JCHEM_POLAR_SURFACE_AREA>
157.99

> <JCHEM_REFRACTIVITY>
132.29870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-4-hydroxy-5-[(1S,2S)-2-hydroxy-1-[(5S,6R)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 66  0  0  0  0  0  0  0  0999 V2000
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    4.7088    1.9893   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8704    1.0282   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
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 23 25  1  0
 25 26  2  0
 26 27  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
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 36 37  2  0
 28  2  1  0
 35 30  1  0
 26  6  1  0
 36 27  1  0
 18 11  1  0
  1 38  1  0
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  2 41  1  1
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 33 61  1  0
 34 62  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       5.608  -2.461  -1.596  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.311  -2.120  -0.903  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.227  -2.502  -1.805  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.856  -2.147  -1.802  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.078  -2.615  -2.638  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.240  -1.228  -0.845  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.059  -1.446  -0.591  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.748  -0.702   0.365  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.055  -0.969   0.572  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.051  -0.490   1.383  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.244  -0.026   0.598  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.273  -0.153  -0.705  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.404   0.278  -1.538  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.960   0.889  -2.728  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.286   1.291  -0.845  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.606   1.441  -1.525  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.461   0.976   0.525  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.376   0.564   1.289  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.447   0.732   2.531  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.514  -1.613   2.321  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.364  -2.047   3.209  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.997  -2.677   1.583  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.039   0.281   1.053  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.662   1.042   2.005  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.311   0.531   0.812  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.926  -0.221  -0.133  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.278   0.175  -0.323  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.305  -0.678  -0.613  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.534  -0.177  -0.732  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.777   1.148  -0.574  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.039   1.689  -0.692  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.200   3.056  -0.516  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.139   3.885  -0.229  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.857   3.349  -0.107  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.709   1.989  -0.284  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.424   1.481  -0.157  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.478   2.232   0.088  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.673  -1.914  -2.579  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.476  -2.102  -1.010  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.681  -3.542  -1.854  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.264  -2.709   0.025  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.526  -3.135  -2.558  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.565  -2.214  -1.149  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.739   0.330   2.054  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.382  -0.611  -1.159  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.971  -0.633  -1.851  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.675   0.984  -3.378  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.726   2.259  -0.869  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.415   1.210  -0.804  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.732   2.469  -1.878  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.702   0.698  -2.357  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.309  -1.213   2.970  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.696  -1.209   3.440  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.723  -2.508   4.142  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.801  -2.822   2.653  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.932  -2.509   0.627  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.152   1.753   2.503  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.819   1.231   1.399  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.870   1.028  -0.919  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.201   3.472  -0.611  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.258   4.959  -0.089  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.004   3.970   0.117  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   28   41                                             
CONECT    3    2    4   42                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   26                                                  
CONECT    7    6    8   43                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20   44                                             
CONECT   11   10   12   18                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   15   46                                             
CONECT   14   13   47                                                       
CONECT   15   13   16   17   48                                             
CONECT   16   15   49   50   51                                             
CONECT   17   15   18                                                       
CONECT   18   17   19   11                                                  
CONECT   19   18                                                            
CONECT   20   10   21   22   52                                             
CONECT   21   20   53   54   55                                             
CONECT   22   20   56                                                       
CONECT   23    8   24   25                                                  
CONECT   24   23   57                                                       
CONECT   25   23   26   58                                                  
CONECT   26   25   27    6                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29    2                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   59                                                  
CONECT   32   31   33   60                                                  
CONECT   33   32   34   61                                                  
CONECT   34   33   35   62                                                  
CONECT   35   34   36   30                                                  
CONECT   36   35   37   27                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

RDKit          3D

62 66  0  0  0  0  0  0  0  0999 V2000
    5.6083   -2.4605   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -2.1204   -0.9025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2267   -2.5024   -1.8051 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -2.1472   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -2.6152   -2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.2281   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -1.4459   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -0.7020    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -0.9691    0.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -0.4897    1.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2439   -0.0255    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733   -0.1527   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044    0.2777   -1.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9600    0.8888   -2.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857    1.2912   -0.8448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6065    1.4406   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3757    0.5644    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4465    0.7320    2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -1.6126    2.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3643   -2.0473    3.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -2.6766    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    0.2808    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617    1.0423    2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    0.5313    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.2212   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    0.1752   -0.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -0.6777   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341   -0.1770   -0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    1.1479   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387    1.6887   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    3.0558   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1394    3.8850   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    3.3488   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    1.9893   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    1.4813   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    2.2316    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -1.9135   -2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762   -2.1023   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -3.5423   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -2.7087    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -3.1352   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -2.2136   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.3304    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -0.6110   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9707   -0.6327   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753    0.9837   -3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    2.2588   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4154    1.2097   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316    2.4693   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7023    0.6976   -2.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -1.2134    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -1.2090    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -2.5076    4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -2.8220    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -2.5088    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    1.7532    2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.2314    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.0282   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    3.4721   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    4.9586   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    3.9697    0.1174 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 20 22  1  0
  8 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 28  2  1  0
 35 30  1  0
 26  6  1  0
 36 27  1  0
 18 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  1
  3 42  1  0
  7 43  1  0
 10 44  1  1
 12 45  1  0
 13 46  1  6
 14 47  1  0
 15 48  1  1
 16 49  1  0
 16 50  1  0
 16 51  1  0
 20 52  1  1
 21 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 24 57  1  0
 25 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₅N₃O₈

Average Mass

507.4990 Da

Monoisotopic Mass

507.16416 Da

IUPAC Name

(10S)-4-hydroxy-5-[(1S,2S)-2-hydroxy-1-[(5S,6R)-5-hydroxy-6-methyl-2-oxo-5,6-dihydro-2H-pyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

Traditional Name

(10S)-4-hydroxy-5-[(1S,2S)-2-hydroxy-1-[(5S,6R)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0^{2,7}.0^{13,18}]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[C@@]([H])(C2=C([H])[C@]([H])(O[H])[C@]([H])(OC2=O)C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])=C2C(=C1[H])N1C(=O)C3=C([H])C([H])=C([H])C([H])=C3N=C1[C@@]([H])(N([H])C2=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C26H25N3O8/c1-11-23-28-17-7-5-4-6-14(17)25(34)29(23)18-10-20(32)21(9-15(18)24(33)27-11)37-22(12(2)30)16-8-19(31)13(3)36-26(16)35/h4-13,19,22,30-32H,1-3H3,(H,27,33)/t11-,12-,13+,19-,22+/m0/s1

InChI Key

MRZXHXHWDUNABW-SIONPBSTSA-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
Aspergillus ochraceus	LOTUS Database	35616633

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	1.97	ALOGPS
logP	1.28	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	157.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.3 m³·mol⁻¹	ChemAxon
Polarizability	52.44 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

75590280

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

146682990

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one (NP0243694)

MOL for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D MOL for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D SDF for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D-SDF for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

PDB for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D PDB for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

SMILES for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

INCHI for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

Structure for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)

3D Structure for NP0243694 ((10s)-4,8-dihydroxy-5-[(1s,2s)-2-hydroxy-1-[(5s,6r)-5-hydroxy-6-methyl-2-oxo-5,6-dihydropyran-3-yl]propoxy]-10-methyl-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,8,11,13,15,17-octaen-19-one)