NP-MRD: Showing NP-Card for Microtermolide A (NP0010820)

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Record Information

Version

1.0

Created at

2021-01-05 20:39:07 UTC

Updated at

2021-07-15 17:07:10 UTC

NP-MRD ID

NP0010820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microtermolide A

Provided By

NPAtlas

Description

Microtermolide A is found in Streptomyces sp. It was first documented in 2012 (PMID: 22591554).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107413D          

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    2.9757    0.0030   -1.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4518   -0.3881   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -1.2243   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9598   -0.2133    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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 30 32  1  0  0  0  0
 32  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  6  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
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 29 68  1  0  0  0  0
 32 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(=C([H])[H])\C([H])=C([H])/C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H37N3O6/c1-7-8-14(4)20-17(11-12-27)22(30)24-15(5)9-10-18(28)25-16(6)21(29)26-19(13(2)3)23(31)32-20/h9-10,13-14,16-17,19-20,27H,5,7-8,11-12H2,1-4,6H3,(H,24,30)(H,25,28)(H,26,29)/b10-9-/t14-,16+,17-,19-,20-/m1/s1

> <INCHI_KEY>
ODXMNBRNTDMSJW-BBHMMXBNSA-N

> <FORMULA>
C23H37N3O6

> <MOLECULAR_WEIGHT>
451.564

> <EXACT_MASS>
451.268235923

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.925001529403104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6S,9Z,14R,15R)-14-(2-hydroxyethyl)-6-methyl-11-methylidene-15-[(2R)-pentan-2-yl]-3-(propan-2-yl)-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.2137587033333324

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.974608728502457

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.1438174477965

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5443585790188242

> <JCHEM_POLAR_SURFACE_AREA>
133.83

> <JCHEM_REFRACTIVITY>
120.82399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9Z,14R,15R)-14-(2-hydroxyethyl)-3-isopropyl-6-methyl-11-methylidene-15-[(2R)-pentan-2-yl]-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 69  0  0  0  0  0  0  0  0999 V2000
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    1.4303    2.3118    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
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 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32  2  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  1
 14 44  1  1
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 20 51  1  1
 21 52  1  6
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  6
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 32 69  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       0.838   4.793   1.583  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.731   3.615   0.896  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.723   3.669  -0.558  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.587   3.193  -1.433  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.781   2.478  -1.080  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.902   3.188  -0.991  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.966   1.087  -0.807  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.976   0.003  -1.741  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.452  -0.388  -2.065  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.279  -1.224  -1.502  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.688  -2.151  -2.351  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.311  -1.689  -0.639  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.183  -1.600   0.784  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.168  -2.513   1.508  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.925  -2.321   2.988  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.966  -3.956   1.111  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.214  -1.892   1.208  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.415  -3.142   1.437  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.141  -0.960   1.334  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.895  -0.100   0.576  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.018  -0.415  -0.889  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.894   0.606  -1.563  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.723  -1.758  -1.090  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.888  -2.122  -2.533  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.588  -2.243  -3.274  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.530   1.344   0.764  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.693   2.162   1.282  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.196   1.676   2.633  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.264   2.550   2.951  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.373   1.463   1.736  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.363   0.574   2.621  0.00  0.00           O+0
HETATM   32  N   UNK     0       0.620   2.444   1.708  0.00  0.00           N+0
HETATM   33  H   UNK     0       0.913   5.746   1.046  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.864   4.822   2.644  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.167   4.212  -0.985  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.386   3.404  -2.537  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.146   0.835   0.195  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.614   0.352  -2.774  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.487  -1.385  -2.516  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.939   0.407  -2.624  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.946  -0.450  -1.072  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.502  -2.225  -1.111  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.502  -0.584   1.072  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.176  -2.160   1.269  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.123  -2.984   3.372  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.668  -1.272   3.244  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.827  -2.561   3.600  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.376  -3.985   0.167  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.488  -4.535   1.927  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.971  -4.398   0.951  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.960  -0.213   0.954  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.032  -0.441  -1.402  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.962   0.403  -2.671  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.555   1.645  -1.500  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.935   0.530  -1.139  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.720  -1.726  -0.619  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.094  -2.563  -0.634  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.346  -3.154  -2.535  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.626  -1.496  -3.063  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.746  -2.588  -4.332  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.936  -3.021  -2.831  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.061  -1.280  -3.251  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.154   1.824  -0.145  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.400   3.227   1.434  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.550   2.059   0.598  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.648   0.681   2.615  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.431   1.801   3.431  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.938   2.387   2.218  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.430   2.312   2.404  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    1    3   32                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   37                                                  
CONECT    8    7    9   10   38                                             
CONECT    9    8   39   40   41                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   42                                                  
CONECT   13   12   14   17   43                                             
CONECT   14   13   15   16   44                                             
CONECT   15   14   45   46   47                                             
CONECT   16   14   48   49   50                                             
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26   51                                             
CONECT   21   20   22   23   52                                             
CONECT   22   21   53   54   55                                             
CONECT   23   21   24   56   57                                             
CONECT   24   23   25   58   59                                             
CONECT   25   24   60   61   62                                             
CONECT   26   20   27   30   63                                             
CONECT   27   26   28   64   65                                             
CONECT   28   27   29   66   67                                             
CONECT   29   28   68                                                       
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    2   69                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  138    0
END

RDKit          3D

69 69  0  0  0  0  0  0  0  0999 V2000
    0.8383    4.7932    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    3.6154    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    3.6692   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.1931   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    2.4782   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    3.1885   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    1.0869   -0.8072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    0.0030   -1.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4518   -0.3881   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -1.2243   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -2.1506   -2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -1.6888   -0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -1.6002    0.7839 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1681   -2.5127    1.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9254   -2.3212    2.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -3.9559    1.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -1.8915    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4145   -3.1415    1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.9602    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -0.1002    0.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0176   -0.4153   -0.8886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8942    0.6062   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7233   -1.7584   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -2.1216   -2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881   -2.2428   -3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    1.3437    0.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6932    2.1622    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.6761    2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    2.5499    2.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    1.4634    1.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.5742    2.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    2.4444    1.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    5.7456    1.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1672    4.2120   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1463    0.8351    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6141    0.3524   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875   -1.3846   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    0.4074   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -0.4503   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -2.2255   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.5841    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -2.1604    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -2.9841    3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -1.2718    3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -2.5610    3.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -3.9845    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -4.5348    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -4.3978    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -0.2133    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.4410   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.4029   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    1.6450   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    0.5304   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -1.7257   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942   -2.5626   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -3.1535   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -1.4963   -3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460   -2.5879   -4.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -3.0214   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605   -1.2803   -3.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.8236   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    3.2265    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498    2.0588    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    0.6812    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312    1.8013    3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    2.3870    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    2.3118    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 32  2  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  4 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
  9 41  1  0
 12 42  1  0
 13 43  1  1
 14 44  1  1
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 20 51  1  1
 21 52  1  6
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 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  6
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 32 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₃₇N₃O₆

Average Mass

451.5640 Da

Monoisotopic Mass

451.26824 Da

IUPAC Name

(3R,6S,9Z,14R,15R)-14-(2-hydroxyethyl)-6-methyl-11-methylidene-15-[(2R)-pentan-2-yl]-3-(propan-2-yl)-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone

Traditional Name

(3R,6S,9Z,14R,15R)-14-(2-hydroxyethyl)-3-isopropyl-6-methyl-11-methylidene-15-[(2R)-pentan-2-yl]-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetrone

CAS Registry Number

Not Available

SMILES

CCC[C@@H](C)[C@H]1OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)\C=C/C(=C)NC(=O)[C@@H]1CCO)C(C)C

InChI Identifier

InChI=1S/C23H37N3O6/c1-7-8-14(4)20-17(11-12-27)22(30)24-15(5)9-10-18(28)25-16(6)21(29)26-19(13(2)3)23(31)32-20/h9-10,13-14,16-17,19-20,27H,5,7-8,11-12H2,1-4,6H3,(H,24,30)(H,25,28)(H,26,29)/b10-9-/t14-,16+,17-,19-,20-/m1/s1

InChI Key

ODXMNBRNTDMSJW-BBHMMXBNSA-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 sp.	NPAtlas	22591554

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.47	ALOGPS
logP	1.21	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.14	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.82 m³·mol⁻¹	ChemAxon
Polarizability	47.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Carr G, Poulsen M, Klassen JL, Hou Y, Wyche TP, Bugni TS, Currie CR, Clardy J: Microtermolides A and B from termite-associated Streptomyces sp. and structural revision of vinylamycin. Org Lett. 2012 Jun 1;14(11):2822-5. doi: 10.1021/ol301043p. Epub 2012 May 16. [PubMed:22591554 ]

Showing NP-Card for Microtermolide A (NP0010820)

MOL for NP0010820 (Microtermolide A)

3D MOL for NP0010820 (Microtermolide A)

3D SDF for NP0010820 (Microtermolide A)

3D-SDF for NP0010820 (Microtermolide A)

PDB for NP0010820 (Microtermolide A)

3D PDB for NP0010820 (Microtermolide A)

SMILES for NP0010820 (Microtermolide A)

INCHI for NP0010820 (Microtermolide A)

Structure for NP0010820 (Microtermolide A)

3D Structure for NP0010820 (Microtermolide A)