NP-MRD: Showing NP-Card for Herbicidin A (NP0023938)

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Record Information

Version

2.0

Created at

2021-01-06 08:57:35 UTC

Updated at

2021-07-15 17:43:06 UTC

NP-MRD ID

NP0023938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Herbicidin A

Provided By

NPAtlas

Description

Herbicidin A is found in Streptomyces and Streptomyces saganonensis No.4075. Based on a literature review very few articles have been published on methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-13-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-4-methoxy-2,6,10-trioxatricyclo[7.4.0.0³,⁷]Tridecane-11-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121043D          

 68 72  0  0  0  0            999 V2000
   -5.5011    3.3272   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    2.2773   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    2.3404    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    3.4899    0.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4436    3.0274    2.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    1.3446    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    1.4499    1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    0.2288    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -0.7391    0.7533 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2209   -1.2735   -1.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242121043D          

 68 72  0  0  0  0            999 V2000
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    2.8527    1.0604    1.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4009   -0.7842    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5200   -0.9225    0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    0.2881   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858    0.7362   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1905    2.9548   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8268    1.4926    0.4985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4216    1.9747   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3379   -2.1199   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8283   -6.0025   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170   -6.6923   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -7.1882   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -2.2444   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1294    1.9416    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342   -1.5923    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301   -0.1188   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150   -0.9538   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    4.0147   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    2.2224    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    3.9739   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    3.6043   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    3.3992   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.4696   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.0717   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 38  9  1  0  0  0  0
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 36 20  1  0  0  0  0
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  1 40  1  0  0  0  0
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 39 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=C(\[H])C([H])([H])[H])\C(=O)O[C@@]1([H])[C@]([H])(O[H])[C@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])O[C@@]([H])(N4C([H])=NC5=C(N=C([H])N=C45)N([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]3([H])O[C@]12O[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N5O11/c1-4-9(6-29)21(31)38-17-13(30)15(22(32)35-3)37-11-5-10-14(39-23(11,17)33)16(34-2)20(36-10)28-8-27-12-18(24)25-7-26-19(12)28/h4,7-8,10-11,13-17,20,29-30,33H,5-6H2,1-3H3,(H2,24,25,26)/b9-4+/t10-,11-,13-,14-,15+,16+,17+,20-,23+/m1/s1

> <INCHI_KEY>
LOWKANMKNQBRPJ-WAAAKSMCSA-N

> <FORMULA>
C23H29N5O11

> <MOLECULAR_WEIGHT>
551.509

> <EXACT_MASS>
551.186356774

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.36720061079002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-13-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-4-methoxy-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-1.0074945639999995

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.855640216984632

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.09353904747095

> <JCHEM_PKA_STRONGEST_BASIC>
3.9212111163588954

> <JCHEM_POLAR_SURFACE_AREA>
219.83

> <JCHEM_REFRACTIVITY>
127.3128

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-13-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-4-methoxy-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   -5.5011    3.3272   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333    2.2773   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3047    0.3441    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6150   -0.9538   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9917    3.3992   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.4696   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.0717   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 13 15  1  0
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 17 18  1  0
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 37 38  1  0
 38 39  1  6
 38  9  1  0
 38 18  1  0
 36 20  1  0
 32 23  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
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  9 47  1  1
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 28 61  1  0
 30 62  1  0
 33 63  1  1
 35 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  6
 39 68  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      -5.501   3.327  -1.677  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.633   2.277  -1.104  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.244   2.340   0.155  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.700   3.490   0.971  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.444   3.027   2.071  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.391   1.345   0.784  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.047   1.450   1.987  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.909   0.229   0.106  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.068  -0.739   0.753  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.827  -2.038   0.756  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.853  -1.909   1.699  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.986  -3.241   0.975  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.628  -4.393   0.256  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.856  -4.627   0.406  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.917  -5.232  -0.585  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.488  -6.321  -1.275  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.696  -3.201   0.658  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.031  -2.055   0.484  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.692  -1.709   1.776  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.064  -0.274   1.772  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.291   0.038   2.271  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.853   1.060   1.553  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.026   0.505   0.863  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.401  -0.784   0.773  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.520  -0.923   0.069  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.903   0.288  -0.320  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.986   0.736  -1.069  0.00  0.00           C+0
HETATM   28  N   UNK     0       7.930  -0.191  -1.568  0.00  0.00           N+0
HETATM   29  N   UNK     0       7.082   2.058  -1.286  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.191   2.955  -0.817  0.00  0.00           C+0
HETATM   31  N   UNK     0       5.151   2.479  -0.092  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.963   1.195   0.179  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.827   1.493   0.499  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.422   1.975  -0.640  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.062   3.295  -0.921  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.125   0.167   0.301  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.154   0.266  -0.144  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.830  -0.908  -0.057  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.221  -1.274  -1.364  0.00  0.00           O+0
HETATM   40  H   UNK     0      -5.712   3.119  -2.740  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.448   3.346  -1.099  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.002   4.329  -1.654  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.314   1.456  -1.705  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.261   4.237   0.397  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.793   4.008   1.381  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.802   2.127   1.827  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.912  -0.433   1.785  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.338  -2.120  -0.235  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.521  -1.567   2.570  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.079  -3.514   2.070  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.828  -6.003  -2.285  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.417  -6.692  -0.755  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.817  -7.188  -1.343  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.794  -2.244  -0.267  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.626  -2.321   1.845  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.087  -2.012   2.668  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.305   0.344   2.275  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.129   1.942   2.148  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.834  -1.592   1.232  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.930  -0.119  -1.318  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.615  -0.954  -2.194  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.314   4.015  -1.021  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.163   2.222   1.008  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.358   3.974  -0.085  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.650   3.604  -1.812  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.992   3.399  -1.170  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.798  -0.470  -0.288  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.411  -1.072  -1.927  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5   44   45                                             
CONECT    5    4   46                                                       
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   38   47                                             
CONECT   10    9   11   12   48                                             
CONECT   11   10   49                                                       
CONECT   12   10   13   17   50                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   51   52   53                                             
CONECT   17   12   18                                                       
CONECT   18   17   19   38   54                                             
CONECT   19   18   20   55   56                                             
CONECT   20   19   21   36   57                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   33   58                                             
CONECT   23   22   24   32                                                  
CONECT   24   23   25   59                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   60   61                                                  
CONECT   29   27   30                                                       
CONECT   30   29   31   62                                                  
CONECT   31   30   32                                                       
CONECT   32   31   23   26                                                  
CONECT   33   22   34   36   63                                             
CONECT   34   33   35                                                       
CONECT   35   34   64   65   66                                             
CONECT   36   33   37   20   67                                             
CONECT   37   36   38                                                       
CONECT   38   37   39    9   18                                             
CONECT   39   38   68                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   33                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   39                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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   -2.8269   -2.0377    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8525   -1.9093    1.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -3.2411    0.9750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6283   -4.3932    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -4.6272    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -5.2319   -0.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -6.3211   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -3.2006    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -2.0552    0.4836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6918   -1.7091    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -0.2740    1.7718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2914    0.0375    2.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.0604    1.5533 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0262    0.5046    0.8630 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4009   -0.7842    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3142    4.0147   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9917    3.3992   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.4696   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4113   -1.0717   -1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
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 31 32  2  0
 22 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38  9  1  0
 38 18  1  0
 36 20  1  0
 32 23  1  0
 32 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  9 47  1  1
 10 48  1  6
 11 49  1  0
 12 50  1  1
 16 51  1  0
 16 52  1  0
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 19 56  1  0
 20 57  1  1
 22 58  1  1
 24 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 33 63  1  1
 35 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  6
 39 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-13-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-4-methoxy-2,6,10-trioxatricyclo[7.4.0.0,]tridecane-11-carboxylic acid	Generator

Chemical Formula

C₂₃H₂₉N₅O₁₁

Average Mass

551.5090 Da

Monoisotopic Mass

551.18636 Da

IUPAC Name

methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-13-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-4-methoxy-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

Traditional Name

methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-13-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-4-methoxy-2,6,10-trioxatricyclo[7.4.0.0^{3,7}]tridecane-11-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H]2O[C@@]3(O)[C@@H](C[C@H]2O[C@H]1N1C=NC2=C1N=CN=C2N)O[C@@H]([C@@H](O)[C@@H]3OC(=O)C(\CO)=C\C)C(=O)OC

InChI Identifier

InChI=1S/C23H29N5O11/c1-4-9(6-29)21(31)38-17-13(30)15(22(32)35-3)37-11-5-10-14(39-23(11,17)33)16(34-2)20(36-10)28-8-27-12-18(24)25-7-26-19(12)28/h4,7-8,10-11,13-17,20,29-30,33H,5-6H2,1-3H3,(H2,24,25,26)/b9-4+/t10-,11-,13-,14-,15+,16+,17+,20-,23+/m1/s1

InChI Key

LOWKANMKNQBRPJ-WAAAKSMCSA-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	993128
Streptomyces saganonensis No.4075	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	0.38	ALOGPS
logP	-1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	219.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.31 m³·mol⁻¹	ChemAxon
Polarizability	53.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021140

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Herbicidin A (NP0023938)

MOL for NP0023938 (Herbicidin A)

3D MOL for NP0023938 (Herbicidin A)

3D SDF for NP0023938 (Herbicidin A)

3D-SDF for NP0023938 (Herbicidin A)

PDB for NP0023938 (Herbicidin A)

3D PDB for NP0023938 (Herbicidin A)

SMILES for NP0023938 (Herbicidin A)

INCHI for NP0023938 (Herbicidin A)

Structure for NP0023938 (Herbicidin A)

3D Structure for NP0023938 (Herbicidin A)