NP-MRD: Showing NP-Card for Benastatin C (NP0022989)

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Record Information

Version

2.0

Created at

2021-01-06 08:07:35 UTC

Updated at

2021-07-15 17:40:32 UTC

NP-MRD ID

NP0022989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benastatin C

Provided By

NPAtlas

Description

Benastatin C is found in Streptomyces. Benastatin C was first documented in 1993 (PMID: 8514625). Based on a literature review very few articles have been published on Benastatin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105393D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105393D          

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  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
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  6  7  2  0  0  0  0
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 15 16  1  0  0  0  0
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  1 35  1  0  0  0  0
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 34 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C3=C(C([H])=C4C(C([H])=C([H])C5=C([H])C(=C([H])C(O[H])=C45)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C3O[H])C(C2=C1[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H28O5/c1-4-5-6-7-15-10-16-8-9-18-19(24(16)22(31)11-15)14-21-26(27(18)33)28(34)25-20(29(21,2)3)12-17(30)13-23(25)32/h8-14,30-33H,4-7H2,1-3H3

> <INCHI_KEY>
QUNHGOCXEGJZAT-UHFFFAOYSA-N

> <FORMULA>
C29H28O5

> <MOLECULAR_WEIGHT>
456.538

> <EXACT_MASS>
456.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.905487513445514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13,17,19-tetrahydroxy-22,22-dimethyl-7-pentylpentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4,6,8,10,12,16,18,20-decaen-15-one

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
8.494601556666666

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.378301016804802

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.710461806538726

> <JCHEM_PKA_STRONGEST_BASIC>
-5.330202746351747

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
144.1

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13,17,19-tetrahydroxy-22,22-dimethyl-7-pentylpentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4,6,8,10,12,16,18,20-decaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 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       6.647   2.460  -0.371  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.848   1.033   0.038  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.816   0.123  -0.637  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.069  -1.305  -0.187  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.089  -2.258  -0.812  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.694  -1.922  -0.452  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.933  -1.063  -1.214  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.623  -0.767  -0.849  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.953   0.085  -1.656  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.089  -1.331   0.271  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.843  -2.205   1.059  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.350  -2.797   2.196  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.064  -2.506   2.554  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.735  -1.666   1.841  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.027  -1.391   2.226  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.601  -1.937   3.344  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.834  -0.524   1.479  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.330   0.051   0.364  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.990  -0.224  -0.051  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.222  -1.065   0.681  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.102   0.981  -0.464  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.178   0.455  -1.907  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.398   2.334  -0.575  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.487   1.182  -0.026  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.309   2.024  -0.803  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.593   2.280  -0.469  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.359   3.135  -1.295  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.144   1.718   0.656  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.351   0.875   1.449  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.948   0.351   2.543  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.026   0.613   1.101  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.208  -0.276   1.911  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.641  -0.825   2.951  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.152  -2.487   0.674  0.00  0.00           C+0
HETATM   35  H   UNK     0       7.445   3.068   0.067  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.662   2.609  -1.466  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.638   2.769  -0.022  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.867   0.686  -0.142  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.628   0.980   1.142  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.921   0.237  -1.721  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.792   0.396  -0.329  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.080  -1.585  -0.540  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.077  -1.351   0.907  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.222  -2.199  -1.912  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.333  -3.275  -0.418  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.373  -0.618  -2.110  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.309   0.519  -2.485  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.982  -3.470   2.770  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.357  -2.966   3.458  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.214  -2.568   4.007  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.693   0.258  -0.920  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.060  -0.197  -1.963  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.243  -0.006  -2.227  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.386   1.335  -2.548  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.905   2.876  -1.396  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.432   2.876   0.394  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.373   2.149  -0.913  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.869   2.467  -1.694  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.307   3.340  -1.072  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.174   1.927   0.919  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.721  -0.234   3.273  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.722  -3.172   1.305  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   34                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   47                                                       
CONECT   10    8   11   20                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   48                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   50                                                       
CONECT   17   15   18   32                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20   51                                                  
CONECT   20   19   10   14                                                  
CONECT   21   18   22   23   24                                             
CONECT   22   21   52   53   54                                             
CONECT   23   21   55   56   57                                             
CONECT   24   21   25   31                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   59                                                       
CONECT   28   26   29   60                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   61                                                       
CONECT   31   29   32   24                                                  
CONECT   32   31   33   17                                                  
CONECT   33   32                                                            
CONECT   34   11    6   62                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   16                                                            
CONECT   51   19                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   30                                                            
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
    6.6470    2.4597   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482    1.0328    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    0.1231   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -1.3052   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -2.2578   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6939   -1.9222   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.0633   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7669   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0885   -1.3306    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.2046    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -2.7974    2.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -2.5058    2.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -1.6660    1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -1.3913    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8342   -0.5238    1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9897   -0.2244   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1778    0.4553   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4870    1.1821   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3095    2.0242   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932    2.2801   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    3.1350   -1.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441    1.7176    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3511    0.8749    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9479    0.3510    2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    0.6129    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.2760    1.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.8253    2.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -2.4866    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    3.0677    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621    2.6089   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    2.7688   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    0.6859   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    0.9798    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    0.2367   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917    0.3961   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -1.5851   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.3511    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.1994   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -3.2747   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -0.6179   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.5192   -2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -3.4696    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.9656    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -2.5683    4.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    0.2578   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596   -0.1972   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.0057   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.3354   -2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    2.8761   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4322    2.8757    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3729    2.1494   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8690    2.4668   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3073    3.3398   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1742    1.9269    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7215   -0.2335    3.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218   -3.1720    1.3048 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 11 34  2  0
 34  6  1  0
 20 10  1  0
 31 24  1  0
 20 14  1  0
 32 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  7 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 16 50  1  0
 19 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 30 61  1  0
 34 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₂₈O₅

Average Mass

456.5380 Da

Monoisotopic Mass

456.19367 Da

IUPAC Name

5,13,17,19-tetrahydroxy-22,22-dimethyl-7-pentylpentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4,6,8,10,12,16,18,20-decaen-15-one

Traditional Name

5,13,17,19-tetrahydroxy-22,22-dimethyl-7-pentylpentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4,6,8,10,12,16,18,20-decaen-15-one

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=C2C(C=CC3=C(O)C4=C(C=C23)C(C)(C)C2=CC(O)=CC(O)=C2C4=O)=C1

InChI Identifier

InChI=1S/C29H28O5/c1-4-5-6-7-15-10-16-8-9-18-19(24(16)22(31)11-15)14-21-26(27(18)33)28(34)25-20(29(21,2)3)12-17(30)13-23(25)32/h8-14,30-33H,4-7H2,1-3H3

InChI Key

QUNHGOCXEGJZAT-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	8514625

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. MI384-DF12	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthacenes. These are compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthacenes

Sub Class

Not Available

Direct Parent

Naphthacenes

Alternative Parents

Substituents

Tetracene
Phenanthrol
Phenanthrene
1-naphthol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	5.91	ALOGPS
logP	8.49	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.1 m³·mol⁻¹	ChemAxon
Polarizability	51.91 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

NPAtlas ID

NPA010773

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016821

Chemspider ID

170880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aoyama T, Kojima F, Yamazaki T, Tatee T, Abe F, Muraoka Y, Naganawa H, Aoyagi T, Takeuchi T: Benastatins C and D, new inhibitors of glutathione S-transferase, produced by Streptomyces sp. MI384-DF12. Production, isolation, structure determination and biological activities. J Antibiot (Tokyo). 1993 May;46(5):712-8. doi: 10.7164/antibiotics.46.712. [PubMed:8514625 ]

Showing NP-Card for Benastatin C (NP0022989)

MOL for NP0022989 (Benastatin C)

3D MOL for NP0022989 (Benastatin C)

3D SDF for NP0022989 (Benastatin C)

3D-SDF for NP0022989 (Benastatin C)

PDB for NP0022989 (Benastatin C)

3D PDB for NP0022989 (Benastatin C)

SMILES for NP0022989 (Benastatin C)

INCHI for NP0022989 (Benastatin C)

Structure for NP0022989 (Benastatin C)

3D Structure for NP0022989 (Benastatin C)