NP-MRD: Showing NP-Card for TLN-05220 (NP0008672)

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Record Information

Version

1.0

Created at

2020-12-09 06:12:37 UTC

Updated at

2021-07-15 17:01:05 UTC

NP-MRD ID

NP0008672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

TLN-05220

Provided By

NPAtlas

Description

4-{2-[3-(Butan-2-yl)-9,14,15-trihydroxy-8-methoxy-1,5,10,13,16-pentaoxo-1,2,5,10,13,16-hexahydro-2-azahexaphen-2-yl]acetyl}-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylic acid belongs to the class of organic compounds known as naphthacenes. Naphthacenes are compounds containing a naphthacene moiety, which is a polyaromatic hydrocarbon made of four linearly fused benzene rings. TLN-05220 is found in Micromonospora and Micromonospora echinospora. It was first documented in 2009 (PMID: 19680283). Based on a literature review very few articles have been published on 4-{2-[3-(butan-2-yl)-9,14,15-trihydroxy-8-methoxy-1,5,10,13,16-pentaoxo-1,2,5,10,13,16-hexahydro-2-azahexaphen-2-yl]acetyl}-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119573D          

 85 91  0  0  0  0            999 V2000
   -3.5136   -2.6620   -3.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.2868   -2.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1957   -0.8048   -1.8150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6563    0.0166   -2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.6074   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.4557   -2.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4558   -0.1385   -3.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.1532   -4.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7433    0.1499   -3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.2953   -3.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6613    0.5772   -2.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0570    0.7637    0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5069   -2.0914    3.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
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   -5.6917   -0.2675   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.1035   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -0.0988   -3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.4603   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.1314   -4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4240    2.0674   -3.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    2.6354   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0237    2.4236    0.6384 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
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 10 11  2  0
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 40  5  1  0
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  3 60  1  1
  4 61  1  0
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 46 79  1  6
 49 80  1  0
 50 81  1  0
 53 82  1  1
 54 83  1  0
 54 84  1  0
 54 85  1  0
M  END


  Mrv1652307012119573D          

 85 91  0  0  0  0            999 V2000
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    6.4240    2.0674   -3.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1035    0.7496   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7717    0.7305    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40  5  1  0  0  0  0
 53 44  1  0  0  0  0
 37  7  2  0  0  0  0
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 33 13  1  0  0  0  0
 30 17  1  0  0  0  0
 27 20  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
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 45 78  1  0  0  0  0
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 54 84  1  0  0  0  0
 54 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N2C(=O)C3=C(C([H])=C2[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)C2=C([H])C([H])=C4C(OC([H])([H])[H])=C5C(O[H])=C6C(=O)C([H])=C([H])C(=O)C6=C(O[H])C5=C(O[H])C4=C2C3=O)C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H31N3O13/c1-5-13(2)19-10-17-25(37(51)41(19)12-22(44)40-11-18(38(52)53)39-36(50)14(40)3)31(46)23-15(30(17)45)6-7-16-24(23)32(47)28-29(35(16)54-4)34(49)27-21(43)9-8-20(42)26(27)33(28)48/h6-10,13-14,18,47-49H,5,11-12H2,1-4H3,(H,39,50)(H,52,53)/t13-,14-,18-/m0/s1

> <INCHI_KEY>
MTDCOQUZHPGJCX-UHFFFAOYSA-N

> <FORMULA>
C38H31N3O13

> <MOLECULAR_WEIGHT>
737.674

> <EXACT_MASS>
737.18568807

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
75.74020553072639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-4-(2-{3-[(2S)-butan-2-yl]-9,14,15-trihydroxy-8-methoxy-1,5,10,13,16-pentaoxo-1,2,5,10,13,16-hexahydro-2-azahexaphen-2-yl}acetyl)-5-methyl-6-oxopiperazine-2-carboxylic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.1641507030000002

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.978971835988959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4492423043202547

> <JCHEM_PKA_STRONGEST_BASIC>
-6.151693362789314

> <JCHEM_POLAR_SURFACE_AREA>
245.22

> <JCHEM_REFRACTIVITY>
190.29740000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S)-4-(2-{3-[(2S)-butan-2-yl]-9,14,15-trihydroxy-8-methoxy-1,5,10,13,16-pentaoxo-2-azahexaphen-2-yl}acetyl)-5-methyl-6-oxopiperazine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
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   -5.3881   -2.5642   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9335   -0.6809   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.2675   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.1035   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -0.0988   -3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.4603   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1035    0.7496   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  2  0
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 54 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.514  -2.662  -3.389  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.330  -2.287  -2.203  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.196  -0.805  -1.815  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.656   0.017  -2.979  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.799  -0.607  -1.435  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.861  -0.456  -2.432  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.522  -0.279  -2.089  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.456  -0.139  -3.006  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.139  -0.153  -4.228  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.771   0.020  -2.636  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.743   0.150  -3.593  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.040   0.295  -3.230  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.395   0.313  -1.899  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.725   0.444  -1.570  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.661   0.577  -2.604  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.070   1.801  -3.138  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.103   0.444  -0.254  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.480   0.557   0.021  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.343   0.671  -0.957  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.908   0.544   1.349  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.269   0.656   1.634  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.057   0.764   0.679  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.732   0.646   2.929  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.835   0.525   3.966  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.464   0.413   3.673  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.667   0.303   4.625  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.015   0.424   2.358  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.652   0.311   2.070  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.793   0.195   3.071  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.179   0.319   0.748  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.817   0.187   0.442  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.983   0.073   1.469  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.452   0.186  -0.874  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.115   0.036  -1.268  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.137  -0.104  -0.336  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.308  -0.105   0.862  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.197  -0.264  -0.773  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.166  -0.419   0.219  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.863  -0.404   1.436  0.00  0.00           O+0
HETATM   40  N   UNK     0      -2.465  -0.590  -0.135  0.00  0.00           N+0
HETATM   41  C   UNK     0      -3.497  -0.761   0.841  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.127   0.515   1.262  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.757   1.615   0.764  0.00  0.00           O+0
HETATM   44  N   UNK     0      -5.156   0.581   2.226  0.00  0.00           N+0
HETATM   45  C   UNK     0      -5.629  -0.659   2.845  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.096  -0.903   2.568  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.507  -2.091   3.312  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.434  -2.041   4.152  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.877  -3.309   3.106  0.00  0.00           O+0
HETATM   50  N   UNK     0      -7.842   0.275   2.900  0.00  0.00           N+0
HETATM   51  C   UNK     0      -7.201   1.517   3.107  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.811   2.443   3.680  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.791   1.787   2.660  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.858   2.870   1.618  0.00  0.00           C+0
HETATM   55  H   UNK     0      -2.429  -2.792  -3.157  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.841  -3.708  -3.676  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.690  -2.046  -4.294  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.388  -2.564  -2.383  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.999  -2.940  -1.347  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.934  -0.681  -1.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.692  -0.268  -3.288  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.720   1.103  -2.729  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.019  -0.099  -3.872  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.062  -0.460  -3.488  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.423   0.131  -4.637  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.814   0.390  -3.984  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.108   1.742  -3.575  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.424   2.067  -3.989  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.128   2.635  -2.411  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.104   0.750  -1.482  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.772   0.731   3.204  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.123   0.513   5.009  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.700   0.152   4.007  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.975   0.048   2.436  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.216  -1.575   0.641  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.965  -1.126   1.780  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.492  -0.601   3.953  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.074  -1.542   2.481  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.162  -1.060   1.450  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.167  -4.165   3.564  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.894   0.230   2.999  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.232   2.213   3.543  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.749   3.521   1.866  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.977   3.544   1.643  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.024   2.424   0.638  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4    5   60                                             
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   40                                                  
CONECT    6    5    7   64                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12   65                                                  
CONECT   12   11   13   66                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   67   68   69                                             
CONECT   17   14   18   30                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   70                                                       
CONECT   20   18   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   71                                                  
CONECT   24   23   25   72                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   20                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   73                                                       
CONECT   30   28   31   17                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   74                                                       
CONECT   33   31   34   13                                                  
CONECT   34   33   35   10                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38    7                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41    5                                                  
CONECT   41   40   42   75   76                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   53                                                  
CONECT   45   44   46   77   78                                             
CONECT   46   45   47   50   79                                             
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   80                                                       
CONECT   50   46   51   81                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   44   82                                             
CONECT   54   53   83   84   85                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    6                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   19                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   29                                                            
CONECT   74   32                                                            
CONECT   75   41                                                            
CONECT   76   41                                                            
CONECT   77   45                                                            
CONECT   78   45                                                            
CONECT   79   46                                                            
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   53                                                            
CONECT   83   54                                                            
CONECT   84   54                                                            
CONECT   85   54                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  182    0
END

RDKit          3D

85 91  0  0  0  0  0  0  0  0999 V2000
   -3.5136   -2.6620   -3.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -2.2868   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.8048   -1.8150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6563    0.0166   -2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.6074   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -0.4557   -2.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -0.2792   -2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.1385   -3.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.1532   -4.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709    0.0195   -2.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    0.1499   -3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.2953   -3.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    0.3132   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    0.4436   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.5772   -2.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0696    1.8009   -3.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    0.4439   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804    0.5574    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3432    0.6709   -0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9079    0.5440    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689    0.6556    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    0.7637    0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    0.6461    2.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    0.5248    3.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    0.4127    3.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673    0.3029    4.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149    0.4239    2.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516    0.3114    2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    0.1950    3.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.3192    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    0.1868    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    0.0727    1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.1855   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    0.0359   -1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368   -0.1044   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.1045    0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -0.2636   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658   -0.4189    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -0.4039    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -0.5901   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -0.7613    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1265    0.5147    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7574    1.6145    0.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    0.5809    2.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -0.6594    2.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955   -0.9026    2.5678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5069   -2.0914    3.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4342   -2.0407    4.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8769   -3.3092    3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8416    0.2747    2.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009    1.5174    3.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8115    2.4435    3.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907    1.7868    2.6597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8584    2.8705    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -2.7923   -3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -3.7084   -3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -2.0465   -4.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3881   -2.5642   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -2.9398   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335   -0.6809   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -0.2675   -3.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    1.1035   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0187   -0.0988   -3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -0.4603   -3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.1314   -4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    0.3902   -3.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    1.7422   -3.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240    2.0674   -3.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    2.6354   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1035    0.7496   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7717    0.7305    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225    0.5129    5.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    0.1516    4.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    0.0475    2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -1.5753    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -1.1256    1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -0.6007    3.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739   -1.5422    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1618   -1.0603    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1666   -4.1650    3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8943    0.2301    2.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325    2.2131    3.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7488    3.5208    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    3.5438    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237    2.4236    0.6384 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 40  5  1  0
 53 44  1  0
 37  7  2  0
 34 10  1  0
 33 13  1  0
 30 17  1  0
 27 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  1
  4 61  1  0
  4 62  1  0
  4 63  1  0
  6 64  1  0
 11 65  1  0
 12 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 19 70  1  0
 23 71  1  0
 24 72  1  0
 29 73  1  0
 32 74  1  0
 41 75  1  0
 41 76  1  0
 45 77  1  0
 45 78  1  0
 46 79  1  6
 49 80  1  0
 50 81  1  0
 53 82  1  1
 54 83  1  0
 54 84  1  0
 54 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{2-[3-(butan-2-yl)-9,14,15-trihydroxy-8-methoxy-1,5,10,13,16-pentaoxo-1,2,5,10,13,16-hexahydro-2-azahexaphen-2-yl]acetyl}-6-hydroxy-5-methyl-2,3,4,5-tetrahydropyrazine-2-carboxylate	Generator

Chemical Formula

C₃₈H₃₁N₃O₁₃

Average Mass

737.6740 Da

Monoisotopic Mass

737.18569 Da

IUPAC Name

(2S,5S)-4-(2-{3-[(2S)-butan-2-yl]-9,14,15-trihydroxy-8-methoxy-1,5,10,13,16-pentaoxo-1,2,5,10,13,16-hexahydro-2-azahexaphen-2-yl}acetyl)-5-methyl-6-oxopiperazine-2-carboxylic acid

Traditional Name

(2S,5S)-4-(2-{3-[(2S)-butan-2-yl]-9,14,15-trihydroxy-8-methoxy-1,5,10,13,16-pentaoxo-2-azahexaphen-2-yl}acetyl)-5-methyl-6-oxopiperazine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1=CC2=C(C(=O)N1CC(=O)N1CC(NC(=O)C1C)C(O)=O)C(=O)C1=C(C=CC3=C1C(O)=C1C(O)=C4C(=O)C=CC(=O)C4=C(O)C1=C3OC)C2=O

InChI Identifier

InChI=1S/C38H31N3O13/c1-5-13(2)19-10-17-25(37(51)41(19)12-22(44)40-11-18(38(52)53)39-36(50)14(40)3)31(46)23-15(30(17)45)6-7-16-24(23)32(47)28-29(35(16)54-4)34(49)27-21(43)9-8-20(42)26(27)33(28)48/h6-10,13-14,18,47-49H,5,11-12H2,1-4H3,(H,39,50)(H,52,53)

InChI Key

MTDCOQUZHPGJCX-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
Micromonospora	NPAtlas	19680283
Micromonospora echinospora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthacenes. Naphthacenes 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
1,4-anthraquinone
Anthraquinone
Phenanthrol
Phenanthrene
Isoquinoline quinone
1-naphthol
Isoquinolone
Isoquinoline
Alpha-amino acid or derivatives
Hydroquinone
Anisole
Pyridinone
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.85	ALOGPS
logP	2.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	245.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	190.3 m³·mol⁻¹	ChemAxon
Polarizability	75.74 Å³	ChemAxon
Number of Rings	7	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

NPA012697

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Banskota AH, Aouidate M, Sorensen D, Ibrahim A, Piraee M, Zazopoulos E, Alarco AM, Gourdeau H, Mellon C, Farnet CM, Falardeau P, McAlpine JB: TLN-05220, TLN-05223, new Echinosporamicin-type antibiotics, and proposed revision of the structure of bravomicins(*). J Antibiot (Tokyo). 2009 Oct;62(10):565-70. doi: 10.1038/ja.2009.77. Epub 2009 Aug 14. [PubMed:19680283 ]

Showing NP-Card for TLN-05220 (NP0008672)

MOL for NP0008672 (TLN-05220)

3D MOL for NP0008672 (TLN-05220)

3D SDF for NP0008672 (TLN-05220)

3D-SDF for NP0008672 (TLN-05220)

PDB for NP0008672 (TLN-05220)

3D PDB for NP0008672 (TLN-05220)

SMILES for NP0008672 (TLN-05220)

INCHI for NP0008672 (TLN-05220)

Structure for NP0008672 (TLN-05220)

3D Structure for NP0008672 (TLN-05220)