NP-MRD: Showing NP-Card for Thermoactinoamide A (NP0016926)

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Record Information

Version

1.0

Created at

2021-01-06 01:46:51 UTC

Updated at

2024-04-19 10:09:12 UTC

NP-MRD ID

NP0016926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thermoactinoamide A

Provided By

NPAtlas

Description

Thermoactinoamide A is found in Thermoactinomyces vulgaris. It was first documented in 2017 (PMID: 28841315). Based on a literature review very few articles have been published on Thermoactinoamide A (PMID: 32528927).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

113114  0  0  0  0            999 V2000
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M  END

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107233D          

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M  END
> <DATABASE_ID>
NP0016926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32+/m0/s1

> <INCHI_KEY>
UIQRJAVAEKADLA-IEWQEYRSSA-N

> <FORMULA>
C38H62N6O7

> <MOLECULAR_WEIGHT>
714.949

> <EXACT_MASS>
714.46799836

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.86682746617387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.115536638666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.591597773675762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.458854899907474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9794654535773297

> <JCHEM_POLAR_SURFACE_AREA>
194.82999999999998

> <JCHEM_REFRACTIVITY>
193.99730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
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    2.4781    4.1493   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    4.8272   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    3.8241   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.9398   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    6.2305   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    6.5218   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    4.8808    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    3.7772    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    5.4986    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    2.3962    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    2.6625   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    4.1222    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378    4.1752    2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828    5.3680    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021    5.7247    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    5.9160    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267    6.0109   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    4.8511   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    2.2662    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.1304    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    2.3153    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    2.1551   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3853    1.0818    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4926    0.6305   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0223   -0.3663   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740    1.0703   -4.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    1.5297   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -0.2979   -1.5911 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
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  9 14  1  0
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  2 55  1  0
  2 56  1  0
  3 57  1  6
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  4 59  1  0
  4 60  1  0
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 35100  1  0
 36101  1  0
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 40105  1  1
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 49113  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.836  -4.372   2.091  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.277  -5.004   0.847  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.045  -4.019  -0.264  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.497  -4.628  -1.497  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.239  -2.808   0.249  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.970  -3.213   0.751  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.331  -2.784   0.643  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.827  -2.246   1.728  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.323  -2.794  -0.439  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.233  -3.959  -1.377  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.347  -5.308  -0.783  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.232  -6.376  -1.887  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.622  -5.615  -0.061  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.704  -2.632  -0.032  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.224  -1.706   0.883  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.824  -2.157   1.932  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.180  -0.220   0.806  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.390   0.340   1.521  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.701  -0.111   0.968  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.973   0.229  -0.451  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.784   0.554   1.818  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.985   0.297  -0.516  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.838   1.626  -0.899  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.669   2.025  -1.813  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.922   2.671  -0.474  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.388   4.060  -0.868  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.716   4.461  -0.298  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.966   5.881  -0.848  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.740   4.597   1.197  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.557   2.736   0.899  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.332   3.249   1.370  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.294   4.004   2.409  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.021   2.995   0.757  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.742   4.321   0.783  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.944   4.925   2.121  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.126   5.317  -0.179  0.00  0.00           C+0
HETATM   37  N   UNK     0      -1.627   1.971   1.572  0.00  0.00           N+0
HETATM   38  C   UNK     0      -2.149   0.718   1.226  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.539  -0.290   1.721  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.310   0.391   0.373  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.011   1.618  -0.128  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.208   1.326  -0.980  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.383   1.079  -0.267  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.546   0.830  -0.943  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.543   0.826  -2.322  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.726   0.573  -2.981  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.384   1.071  -3.015  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.219   1.321  -2.336  0.00  0.00           C+0
HETATM   49  N   UNK     0      -3.080  -0.532  -0.682  0.00  0.00           N+0
HETATM   50  C   UNK     0      -2.283  -1.708  -0.719  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.522  -1.813  -1.713  0.00  0.00           O+0
HETATM   52  H   UNK     0      -4.702  -3.708   1.877  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.257  -5.209   2.710  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.085  -3.873   2.708  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.412  -5.613   1.116  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.067  -5.717   0.473  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.048  -3.584  -0.515  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.269  -3.914  -2.304  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.632  -5.323  -1.297  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.283  -5.323  -1.914  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.887  -2.544   1.173  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.097  -4.085   1.400  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.039  -1.886  -1.085  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.239  -3.889  -1.908  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.029  -3.768  -2.158  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.448  -5.510  -0.129  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.065  -7.373  -1.459  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.131  -6.368  -2.524  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.378  -6.082  -2.546  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.603  -6.685   0.330  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.735  -5.015   0.859  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.503  -5.572  -0.704  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.467  -3.261  -0.459  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.282   0.053   1.413  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.359   1.441   1.395  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.335   0.101   2.580  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.876  -1.214   1.100  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.340  -0.263  -1.195  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.052   1.330  -0.596  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.020  -0.141  -0.666  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.747   0.373   1.285  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.587   1.628   1.841  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.796   0.095   2.838  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.957  -0.477  -1.274  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.988   2.526  -1.122  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.478   4.149  -1.974  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.655   4.827  -0.560  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.539   3.824  -0.615  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.810   5.940  -1.923  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.943   6.231  -0.482  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.208   6.522  -0.346  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.738   4.881   1.601  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.206   3.777   1.741  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.377   5.499   1.440  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.222   2.396   1.615  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.847   2.663  -0.297  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.780   4.122   0.368  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.938   4.175   2.920  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.983   5.368   2.158  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.202   5.725   2.364  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.393   5.916   0.395  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.927   6.011  -0.507  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.692   4.851  -1.061  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.639   2.266   2.614  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.115  -0.130   1.016  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.329   2.315   0.636  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.284   2.155  -0.820  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.385   1.082   0.815  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.493   0.631  -0.432  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.022  -0.366  -3.242  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.374   1.070  -4.109  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.283   1.530  -2.863  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.601  -0.298  -1.591  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3   55   56                                             
CONECT    3    2    4    5   57                                             
CONECT    4    3   58   59   60                                             
CONECT    5    3    6   50   61                                             
CONECT    6    5    7   62                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   63                                             
CONECT   10    9   11   64   65                                             
CONECT   11   10   12   13   66                                             
CONECT   12   11   67   68   69                                             
CONECT   13   11   70   71   72                                             
CONECT   14    9   15   73                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   74                                             
CONECT   18   17   19   75   76                                             
CONECT   19   18   20   21   77                                             
CONECT   20   19   78   79   80                                             
CONECT   21   19   81   82   83                                             
CONECT   22   17   23   84                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30   85                                             
CONECT   26   25   27   86   87                                             
CONECT   27   26   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   92   93   94                                             
CONECT   30   25   31   95                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37   96                                             
CONECT   34   33   35   36   97                                             
CONECT   35   34   98   99  100                                             
CONECT   36   34  101  102  103                                             
CONECT   37   33   38  104                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49  105                                             
CONECT   41   40   42  106  107                                             
CONECT   42   41   43   48                                                  
CONECT   43   42   44  108                                                  
CONECT   44   43   45  109                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  110                                                       
CONECT   47   45   48  111                                                  
CONECT   48   47   42  112                                                  
CONECT   49   40   50  113                                                  
CONECT   50   49   51    5                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   33                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   41                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  228    0
END

RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂N₆O₇

Average Mass

714.9490 Da

Monoisotopic Mass

714.46800 Da

IUPAC Name

(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C

InChI Identifier

InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32+/m0/s1

InChI Key

UIQRJAVAEKADLA-IEWQEYRSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum

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
Thermoactinomyces vulgaris	NPAtlas	28841315

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	2.98	ALOGPS
logP	4.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	194 m³·mol⁻¹	ChemAxon
Polarizability	79.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022444

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62350571

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Teta R, Marteinsson VT, Longeon A, Klonowski AM, Groben R, Bourguet-Kondracki ML, Costantino V, Mangoni A: Thermoactinoamide A, an Antibiotic Lipophilic Cyclopeptide from the Icelandic Thermophilic Bacterium Thermoactinomyces vulgaris. J Nat Prod. 2017 Sep 22;80(9):2530-2535. doi: 10.1021/acs.jnatprod.7b00560. Epub 2017 Aug 25. [PubMed:28841315 ]
Della Sala G, Mangoni A, Costantino V, Teta R: Identification of the Biosynthetic Gene Cluster of Thermoactinoamides and Discovery of New Congeners by Integrated Genome Mining and MS-Based Molecular Networking. Front Chem. 2020 May 21;8:397. doi: 10.3389/fchem.2020.00397. eCollection 2020. [PubMed:32528927 ]

Showing NP-Card for Thermoactinoamide A (NP0016926)

MOL for NP0016926 (Thermoactinoamide A)

3D MOL for NP0016926 (Thermoactinoamide A)

3D SDF for NP0016926 (Thermoactinoamide A)

3D-SDF for NP0016926 (Thermoactinoamide A)

PDB for NP0016926 (Thermoactinoamide A)

3D PDB for NP0016926 (Thermoactinoamide A)

SMILES for NP0016926 (Thermoactinoamide A)

INCHI for NP0016926 (Thermoactinoamide A)

Structure for NP0016926 (Thermoactinoamide A)

3D Structure for NP0016926 (Thermoactinoamide A)