NP-MRD: Showing NP-Card for Dragomabin (NP0007012)

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Record Information

Version

2.0

Created at

2020-12-09 03:55:28 UTC

Updated at

2021-07-15 16:56:25 UTC

NP-MRD ID

NP0007012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dragomabin

Provided By

NPAtlas

Description

Dragomabin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Dragomabin is found in Lyngbya majuscula. Dragomabin was first documented in 2007 (PMID: 17441769). Based on a literature review very few articles have been published on dragomabin (PMID: 19424997).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

 99100  0  0  0  0            999 V2000
   -8.3932    0.6036   -2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169    1.4406   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744    2.4664   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3309    1.9505    0.5457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0176    1.2406    0.7811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8455    2.1422    0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5005    1.5386    0.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4425    2.6341    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.3490   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    0.4767   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -0.9030    0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -0.9999    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -2.0778   -0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2713   -2.6071   -1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6406   -3.0350   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9909   -2.4778   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842   -2.1461   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5297   -2.6182   -1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0454   -0.4936   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413    0.9703   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.1684    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.3760    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5204   -1.8522    2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.4833    1.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6431   -1.0884   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0950    1.1185   -2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3321    1.8307   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5544    2.5654   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0639   -0.7237    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3125    3.2082    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -0.4117    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -2.0482    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -0.5062    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -2.9046    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -1.8902   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -3.5172   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5123   -5.6851   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8052   -1.7770   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5253   -1.5141    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1926   -1.3910   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.9407   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4079    0.7494   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    1.1769   -3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119083D          

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  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  1  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
 12 62  1  0  0  0  0
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 40 92  1  0  0  0  0
 43 93  1  0  0  0  0
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 44 96  1  0  0  0  0
 45 97  1  0  0  0  0
 47 98  1  0  0  0  0
 47 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C#CC([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)/t25-,26-,27-,31-,32-/m0/s1

> <INCHI_KEY>
JAYHQHZOWYDLDQ-PONGSQKHSA-N

> <FORMULA>
C37H51N5O6

> <MOLECULAR_WEIGHT>
661.844

> <EXACT_MASS>
661.383934382

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.16504264772786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2-dimethyloct-7-ynamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.308856035999998

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.821010200121584

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.618159061025288

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8202717626978658

> <JCHEM_POLAR_SURFACE_AREA>
142.35

> <JCHEM_REFRACTIVITY>
184.71479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2-dimethyloct-7-ynamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
  2  3  1  0
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  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  1
  8 59  1  0
  8 60  1  0
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 13 65  1  1
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 24 74  1  6
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 30 81  1  6
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 31 83  1  0
 31 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
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 40 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 47 98  1  0
 47 99  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      -8.393   0.604  -2.730  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.417   1.441  -1.875  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.474   2.466  -0.855  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.331   1.950   0.546  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.018   1.241   0.781  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.846   2.142   0.536  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.500   1.539   0.746  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.442   2.634   0.473  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.182   0.349  -0.060  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.082   0.477  -1.284  0.00  0.00           O+0
HETATM   11  N   UNK     0      -3.991  -0.903   0.543  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.220  -1.000   1.986  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.535  -2.078  -0.136  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.271  -2.607  -1.279  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.641  -3.035  -1.065  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.979  -4.307  -0.688  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.288  -4.671  -0.482  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.298  -3.782  -0.643  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.991  -2.478  -1.025  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.684  -2.146  -1.223  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.089  -1.866  -0.530  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.530  -2.618  -1.377  0.00  0.00           O+0
HETATM   23  N   UNK     0      -1.355  -0.831   0.047  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.045  -0.494  -0.225  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.141   0.970  -0.426  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.837  -1.168   0.779  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.343  -2.376   1.046  0.00  0.00           O+0
HETATM   28  N   UNK     0       1.962  -0.776   1.462  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.520  -1.852   2.380  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.619   0.483   1.523  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.546   1.016   2.989  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.035   0.442   1.110  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.829   1.156   1.823  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.507  -0.299   0.026  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.643  -1.088  -0.801  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.940  -0.265  -0.315  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.230   1.114  -0.809  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.646   1.343  -1.203  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.095   1.119  -2.480  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.424   1.359  -2.840  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.332   1.831  -1.921  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.668   2.074  -2.277  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.554   2.565  -1.275  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.896   2.060  -0.634  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.565   1.815  -0.295  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.798  -0.754   0.763  0.00  0.00           C+0
HETATM   47  N   UNK     0       6.222  -1.294   1.945  0.00  0.00           N+0
HETATM   48  O   UNK     0       8.064  -0.724   0.698  0.00  0.00           O+0
HETATM   49  H   UNK     0      -8.350  -0.154  -3.497  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.475   2.963  -0.951  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.741   3.286  -1.064  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.361   2.828   1.239  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.199   1.325   0.825  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.008   0.298   0.247  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.046   0.966   1.885  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.935   2.550  -0.518  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.920   3.009   1.255  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.387   1.268   1.821  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.491   2.102   0.271  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.754   3.313  -0.321  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.313   3.208   1.412  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.442  -0.412   2.489  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.214  -2.048   2.349  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.207  -0.506   2.218  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.475  -2.905   0.650  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.171  -1.890  -2.151  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.698  -3.517  -1.652  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.207  -5.038  -0.551  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.512  -5.685  -0.187  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.347  -4.011  -0.495  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.805  -1.777  -1.147  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.455  -1.123  -1.534  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.814  -0.191   0.760  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.322  -0.970  -1.242  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.037   1.239  -1.012  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.704   1.338  -1.111  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.039   1.558   0.490  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.826  -1.956   3.226  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.525  -1.514   2.633  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.486  -2.763   1.775  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.134   1.313   0.950  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.549   1.447   3.110  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.352   1.755   3.067  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.686   0.139   3.680  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.774  -0.506  -1.174  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.391  -2.027  -0.307  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.193  -1.391  -1.753  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.057  -0.941  -1.224  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.550   1.276  -1.698  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.896   1.865  -0.074  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.408   0.749  -3.223  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.760   1.177  -3.843  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.149   3.496  -0.781  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.692   1.852  -0.443  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.536   2.851  -1.710  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.612   2.428   0.085  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.246   2.010   0.738  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.313  -0.872   2.882  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.669  -2.186   1.845  0.00  0.00           H+0
CONECT    1    2   49                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6   54   55                                             
CONECT    6    5    7   56   57                                             
CONECT    7    6    8    9   58                                             
CONECT    8    7   59   60   61                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   62   63   64                                             
CONECT   13   11   14   21   65                                             
CONECT   14   13   15   66   67                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   68                                                  
CONECT   17   16   18   69                                                  
CONECT   18   17   19   70                                                  
CONECT   19   18   20   71                                                  
CONECT   20   19   15   72                                                  
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   73                                                  
CONECT   24   23   25   26   74                                             
CONECT   25   24   75   76   77                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   78   79   80                                             
CONECT   30   28   31   32   81                                             
CONECT   31   30   82   83   84                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   85   86   87                                             
CONECT   36   34   37   46   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   39   45                                                  
CONECT   39   38   40   91                                                  
CONECT   40   39   41   92                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   93   94   95                                             
CONECT   44   41   45   96                                                  
CONECT   45   44   38   97                                                  
CONECT   46   36   47   48                                                  
CONECT   47   46   98   99                                                  
CONECT   48   46                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

RDKit          3D

99100  0  0  0  0  0  0  0  0999 V2000
   -8.3932    0.6036   -2.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4169    1.4406   -1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4744    2.4664   -0.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    1.9505    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176    1.2406    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    2.1422    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    1.5386    0.7461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4425    2.6341    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.3490   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    0.4767   -1.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9906   -0.9030    0.5425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2200   -0.9999    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -2.0778   -0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2713   -2.6071   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -3.0350   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -4.3067   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877   -4.6706   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2977   -3.7817   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9909   -2.4778   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842   -2.1461   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0893   -1.8660   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -2.6182   -1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -0.8309    0.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -0.4936   -0.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1413    0.9703   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.1684    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -2.3760    1.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.7757    1.4624 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.8522    2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.4833    1.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5457    1.0157    2.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.4424    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292    1.1557    1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   -0.2990    0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -1.0884   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.2654   -0.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2302    1.1137   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464    1.3431   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0950    1.1185   -2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4238    1.3588   -2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3321    1.8307   -1.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6680    2.0738   -2.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544    2.5654   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8963    2.0602   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648    1.8145   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -0.7541    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220   -1.2937    1.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639   -0.7237    0.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3502   -0.1539   -3.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4749    2.9628   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409    3.2860   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3610    2.8279    1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1988    1.3245    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0075    0.2978    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.9657    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    2.5501   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197    3.0092    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    1.2675    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    2.1018    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    3.3125   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    3.2082    1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -0.4117    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -2.0482    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2070   -0.5062    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747   -2.9046    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -1.8902   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -3.5172   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -5.0384   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5123   -5.6851   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3465   -4.0105   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8052   -1.7770   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4551   -1.1235   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -0.1912    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.9697   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    1.2393   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.3378   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393    1.5584    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259   -1.9563    3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -1.5141    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -2.7633    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    1.3129    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    1.4470    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    1.7550    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.1394    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744   -0.5056   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -2.0270   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -1.3910   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573   -0.9407   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    1.2763   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961    1.8645   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    0.7494   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    1.1769   -3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    3.4957   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6920    1.8517   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5362    2.8512   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6124    2.4275    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    2.0096    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -0.8722    2.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -2.1864    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  3 50  1  0
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 47 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₁N₅O₆

Average Mass

661.8440 Da

Monoisotopic Mass

661.38393 Da

IUPAC Name

(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2-dimethyloct-7-ynamide

Traditional Name

(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(4-methoxyphenyl)ethyl](methyl)carbamoyl}ethyl](methyl)carbamoyl}ethyl]carbamoyl}-2-phenylethyl]-N,2-dimethyloct-7-ynamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](C)CCCCC#C)C(N)=O)C=C1

InChI Identifier

InChI=1S/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)/t25-,26-,27-,31-,32-/m0/s1

InChI Key

JAYHQHZOWYDLDQ-PONGSQKHSA-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
Lyngbya majuscula	NPAtlas	17441769

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	3.77	ALOGPS
logP	3.31	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.62	ChemAxon
pKa (Strongest Basic)	-0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.35 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	184.71 m³·mol⁻¹	ChemAxon
Polarizability	74.17 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

NPA015869

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039047

Chemspider ID

20568904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dragomabin

METLIN ID

Not Available

PubChem Compound

16737469

PDB ID

Not Available

ChEBI ID

65583

Good Scents ID

Not Available

References

General References

McPhail KL, Correa J, Linington RG, Gonzalez J, Ortega-Barria E, Capson TL, Gerwick WH: Antimalarial linear lipopeptides from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula. J Nat Prod. 2007 Jun;70(6):984-8. doi: 10.1021/np0700772. Epub 2007 Apr 19. [PubMed:17441769 ]
Gademann K, Kobylinska J: Antimalarial natural products of marine and freshwater origin. Chem Rec. 2009;9(3):187-98. doi: 10.1002/tcr.200900001. [PubMed:19424997 ]

Showing NP-Card for Dragomabin (NP0007012)

MOL for NP0007012 (Dragomabin)

3D MOL for NP0007012 (Dragomabin)

3D SDF for NP0007012 (Dragomabin)

3D-SDF for NP0007012 (Dragomabin)

PDB for NP0007012 (Dragomabin)

3D PDB for NP0007012 (Dragomabin)

SMILES for NP0007012 (Dragomabin)

INCHI for NP0007012 (Dragomabin)

Structure for NP0007012 (Dragomabin)

3D Structure for NP0007012 (Dragomabin)