NP-MRD: Showing NP-Card for Lynamicin A (NP0008029)

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Record Information

Version

2.0

Created at

2020-12-09 05:39:15 UTC

Updated at

2021-07-15 16:59:14 UTC

NP-MRD ID

NP0008029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lynamicin A

Provided By

NPAtlas

Description

Lynamicin A is found in Actinomyces and Marinispora sp.. Based on a literature review very few articles have been published on lynamicin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242106063D          

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   -1.8268    4.4262   -1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.2469   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    2.7487   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.6046   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7849    2.1342   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    1.1068   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END

  Mrv1652306242106063D          

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M  END
> <DATABASE_ID>
NP0008029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])N([H])C(C(=O)OC([H])([H])[H])=C2C2=C([H])N([H])C3=C([H])C([H])=C(Cl)C([H])=C23)C2=C([H])C(Cl)=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H15Cl2N3O2/c1-29-22(28)21-20(16-9-26-19-5-3-12(24)7-14(16)19)17(10-27-21)15-8-25-18-4-2-11(23)6-13(15)18/h2-10,25-27H,1H3

> <INCHI_KEY>
ADBVWUJBUGOHJH-UHFFFAOYSA-N

> <FORMULA>
C22H15Cl2N3O2

> <MOLECULAR_WEIGHT>
424.28

> <EXACT_MASS>
423.0541321

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
43.0405637793577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.676672078999999

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.305324523135134

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.642871338620475

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1286695037157575

> <JCHEM_POLAR_SURFACE_AREA>
73.67

> <JCHEM_REFRACTIVITY>
114.77459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lynamicin A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.1147    5.0375   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    4.4262   -1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.2469   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    2.7487   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.6046   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    2.9922   -1.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    2.1342   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    1.1068   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.0395    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.2889    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.4271    2.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.9443    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -3.0665    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -3.3404   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -2.4814   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -2.7690   -3.4023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.3530   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -1.0643   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    1.4350    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    0.6494    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    1.0923    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    0.1252    2.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -0.9579    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -2.2177    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -3.1692    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -2.8288   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -4.0657   -1.5804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -1.5926   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -0.6454    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    5.9857   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    5.2354   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    4.3642   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    3.8469   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    2.1761   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.3010    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.8702    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -3.7607    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030   -4.2309   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -0.6682   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.0897    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.1708    2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -2.4628    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -4.1620    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -1.3618   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 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
  8 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 19  5  2  0
 29 20  1  0
 18  9  1  0
 29 23  1  0
 18 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  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      -3.115   5.037  -1.714  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.827   4.426  -1.566  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.663   3.247  -0.853  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.699   2.749  -0.349  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.364   2.605  -0.688  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.833   2.992  -1.152  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.785   2.134  -0.788  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.204   1.107  -0.034  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.877  -0.040   0.563  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.937  -0.289   1.917  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.632  -1.427   2.113  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.038  -1.944   0.942  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.762  -3.067   0.598  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.027  -3.340  -0.727  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.560  -2.481  -1.701  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       3.860  -2.769  -3.402  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       2.831  -1.353  -1.344  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.558  -1.064  -0.035  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.145   1.435   0.008  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.162   0.649   0.690  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.937   1.092   1.739  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.779   0.125   2.141  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.578  -0.958   1.376  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.183  -2.218   1.377  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.784  -3.169   0.468  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.784  -2.829  -0.421  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      -1.286  -4.066  -1.580  0.00  0.00          Cl+0
HETATM   28  C   UNK     0      -1.170  -1.593  -0.444  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.582  -0.645   0.477  0.00  0.00           C+0
HETATM   30  H   UNK     0      -2.951   5.986  -2.266  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.594   5.235  -0.747  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.751   4.364  -2.323  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.996   3.847  -1.720  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.849   2.176  -1.010  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.512   0.301   2.717  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.842  -1.870   3.050  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.143  -3.761   1.333  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.603  -4.231  -1.019  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.458  -0.668  -2.096  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.885   2.090   2.192  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.479   0.171   2.909  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.963  -2.463   2.080  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.249  -4.162   0.456  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.379  -1.362  -1.167  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17    9   12                                                  
CONECT   19    8   20    5                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   42                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   44                                                  
CONECT   29   28   20   23                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   28                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

RDKit          3D

44 48  0  0  0  0  0  0  0  0999 V2000
   -3.1147    5.0375   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    4.4262   -1.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    3.2469   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    2.7487   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    2.6046   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    2.9922   -1.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    2.1342   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    1.1068   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.0395    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.2889    1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325   -1.4271    2.1127 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.9443    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -3.0665    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0269   -3.3404   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -2.4814   -1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -2.7690   -3.4023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.3530   -1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -1.0643   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    1.4350    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    0.6494    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    1.0923    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    0.1252    2.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -0.9579    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833   -2.2177    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -3.1692    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841   -2.8288   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2863   -4.0657   -1.5804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -1.5926   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -0.6454    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507    5.9857   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    5.2354   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    4.3642   -2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    3.8469   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    2.1761   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.3010    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -1.8702    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -3.7607    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6030   -4.2309   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -0.6682   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.0897    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    0.1708    2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -2.4628    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -4.1620    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789   -1.3618   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 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
  8 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 19  5  2  0
 29 20  1  0
 18  9  1  0
 29 23  1  0
 18 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
 25 43  1  0
 28 44  1  0
M  END

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

Synonyms

Value	Source
Methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylic acid	Generator

Chemical Formula

C₂₂H₁₅Cl₂N₃O₂

Average Mass

424.2800 Da

Monoisotopic Mass

423.05413 Da

IUPAC Name

methyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2-carboxylate

Traditional Name

lynamicin A

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C(=CN1)C1=CNC2=C1C=C(Cl)C=C2)C1=CNC2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C22H15Cl2N3O2/c1-29-22(28)21-20(16-9-26-19-5-3-12(24)7-14(16)19)17(10-27-21)15-8-25-18-4-2-11(23)6-13(15)18/h2-10,25-27H,1H3

InChI Key

ADBVWUJBUGOHJH-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
Actinomyces	NPAtlas	18842058
Marinispora sp.	-	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Pyrrole-2-carboxylic acid or derivatives
Aryl chloride
Aryl halide
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.42	ALOGPS
logP	5.68	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.77 m³·mol⁻¹	ChemAxon
Polarizability	43.04 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

NPA015907

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048759

Chemspider ID

9479765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11304789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Lynamicin A (NP0008029)

MOL for NP0008029 (Lynamicin A)

3D MOL for NP0008029 (Lynamicin A)

3D SDF for NP0008029 (Lynamicin A)

3D-SDF for NP0008029 (Lynamicin A)

PDB for NP0008029 (Lynamicin A)

3D PDB for NP0008029 (Lynamicin A)

SMILES for NP0008029 (Lynamicin A)

INCHI for NP0008029 (Lynamicin A)

Structure for NP0008029 (Lynamicin A)

3D Structure for NP0008029 (Lynamicin A)