NP-MRD: Showing NP-Card for Szentiamide (NP0010347)

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Record Information

Version

2.0

Created at

2021-01-05 19:54:00 UTC

Updated at

2021-07-15 17:05:50 UTC

NP-MRD ID

NP0010347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Szentiamide

Provided By

NPAtlas

Description

Szentiamide is found in Xenorhabdus and Xenorhabdus szentirmaii. Szentiamide was first documented in 2011 (PMID: 21941889). Based on a literature review a small amount of articles have been published on Szentiamide (PMID: 31195965) (PMID: 22563351).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012121323D          

116120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0010347

> <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([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H55N7O9/c1-25(2)19-34(47-24-53)40(55)52-39-27(5)61-45(60)37(22-30-23-46-33-14-10-9-13-32(30)33)50-41(56)35(21-29-15-17-31(54)18-16-29)48-43(58)38(26(3)4)51-42(57)36(49-44(39)59)20-28-11-7-6-8-12-28/h6-18,23-27,34-39,46,54H,19-22H2,1-5H3,(H,47,53)(H,48,58)(H,49,59)(H,50,56)(H,51,57)(H,52,55)/t27-,34-,35+,36-,37+,38-,39+/m1/s1

> <INCHI_KEY>
LVGMCXZPNJMSFE-LLXAQUNHSA-N

> <FORMULA>
C45H55N7O9

> <MOLECULAR_WEIGHT>
837.975

> <EXACT_MASS>
837.406126379

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
87.78008210547263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(3S,6S,9R,12R,15S,16R)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-[(1H-indol-3-yl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-formamido-4-methylpentanamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.4487589283333318

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.56594884253442

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455202897949494

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759454

> <JCHEM_POLAR_SURFACE_AREA>
236.91999999999996

> <JCHEM_REFRACTIVITY>
224.00149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(3S,6S,9R,12R,15S,16R)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-9-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-formamido-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
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    1.8710    5.0837    3.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    5.6978    2.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5607   -0.7577   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014    0.9186   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -1.0099   -4.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    0.3689    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    0.2065   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -2.4720    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.0919   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -2.5958    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -4.0329   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -2.8472    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446   -4.3596    5.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -6.7309    4.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040   -7.6717    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -6.1910    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -4.7255    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -2.1974   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -4.4167   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -4.6441   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -5.3268   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279   -5.8842   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -2.4930   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -3.9915   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -2.8012   -3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -1.7502    0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.4728    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751    1.6698   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    0.5010    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    1.3467   -3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    0.4075   -4.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758   -2.3435   -5.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -2.3328   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912   -1.4629   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    2.0228   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    1.6714    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    4.1431   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    3.2159    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    3.6507    2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    5.2519    4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    6.9966    4.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    7.8619    2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    7.0451    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    5.3998   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.9518    2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.5191    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    1.3773    3.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    2.3568    2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
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 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
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 41 42  2  0
 34 43  1  0
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 43 45  1  0
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 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 46 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 60 12  1  0
 23 18  1  0
 42 36  1  0
 56 48  1  0
 56 51  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  6
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  5 71  1  1
  6 72  1  0
  7 73  1  0
 11 74  1  0
 12 75  1  6
 15 76  1  0
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 33 94  1  0
 34 95  1  1
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 35 97  1  0
 37 98  1  0
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 40100  1  0
 41101  1  0
 42102  1  0
 45103  1  0
 46104  1  1
 47105  1  0
 47106  1  0
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 50108  1  0
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 61115  1  0
 61116  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      -4.165   3.142  -0.589  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.591   2.702  -0.771  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.425   3.682   0.077  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.831   1.313  -0.336  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.098   0.215  -1.009  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.332   0.152  -2.429  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.013  -0.936  -3.024  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.418  -1.862  -2.280  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.662   0.223  -0.714  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.845   0.147  -1.694  0.00  0.00           O+0
HETATM   11  N   UNK     0      -3.099   0.305   0.569  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.666   0.307   0.812  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.382  -0.845   1.704  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.611  -0.612   2.947  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.903  -2.110   1.284  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.496  -2.877   0.209  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.836  -3.446   0.587  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.846  -4.341   1.753  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.003  -3.881   3.047  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.018  -4.737   4.115  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.874  -6.089   3.899  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.716  -6.600   2.645  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.705  -5.695   1.575  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.583  -3.832  -0.444  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.244  -4.731  -1.128  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.808  -3.881  -0.416  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.792  -2.962  -0.986  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.633  -3.886  -1.878  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.269  -4.980  -1.046  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.697  -3.210  -2.648  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.688  -2.432   0.061  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.553  -3.047   1.203  0.00  0.00           O+0
HETATM   33  N   UNK     0       3.622  -1.414   0.008  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.563  -0.023  -0.270  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.943   0.581  -0.485  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.707   0.008  -1.611  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.548   0.515  -2.903  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.274  -0.016  -3.936  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.172  -1.047  -3.766  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.902  -1.574  -4.840  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.311  -1.529  -2.484  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.593  -1.018  -1.403  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.750   0.426  -1.401  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.757  -0.208  -2.468  0.00  0.00           O+0
HETATM   45  N   UNK     0       1.941   1.575  -1.335  0.00  0.00           N+0
HETATM   46  C   UNK     0       1.478   2.269  -0.165  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.319   3.516   0.057  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.917   4.306   1.238  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.513   4.252   2.504  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.871   5.084   3.342  0.00  0.00           N+0
HETATM   51  C   UNK     0       0.870   5.698   2.701  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.052   6.633   3.139  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.000   7.131   2.261  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.986   6.670   0.972  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.059   5.735   0.550  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.896   5.218   1.399  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.046   2.593  -0.361  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.289   2.888  -1.563  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.872   2.589   0.636  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.250   1.577   1.515  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.261   1.393   2.616  0.00  0.00           C+0
HETATM   62  H   UNK     0      -3.469   2.690  -1.305  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.101   4.281  -0.674  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.785   2.946   0.432  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.942   2.904  -1.813  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.466   3.285   0.058  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.093   3.665   1.122  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.466   4.678  -0.381  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.930   1.106  -0.489  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.634   1.191   0.771  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.561  -0.758  -0.593  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.001   0.919  -3.073  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.201  -1.010  -4.082  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.729   0.369   1.407  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.180   0.207  -0.184  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.060  -2.472   1.826  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.696  -2.092  -0.597  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.553  -2.596   0.688  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.196  -4.033  -0.289  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.120  -2.847   3.228  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.145  -4.360   5.150  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.890  -6.731   4.765  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.604  -7.672   2.496  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.587  -6.191   0.613  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.242  -4.726   0.073  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.279  -2.197  -1.558  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.957  -4.417  -2.607  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.652  -4.644  -0.080  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.179  -5.327  -1.621  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.628  -5.884  -0.987  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.205  -2.493  -2.010  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.466  -3.991  -2.905  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.374  -2.801  -3.626  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.634  -1.750   0.260  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.218   0.473   0.694  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.875   1.670  -0.683  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.545   0.501   0.464  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.850   1.347  -3.068  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.123   0.408  -4.937  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.476  -2.344  -5.338  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.997  -2.333  -2.288  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.791  -1.463  -0.411  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.605   2.023  -2.251  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.583   1.671   0.760  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.345   4.143  -0.872  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.367   3.216   0.222  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.359   3.651   2.809  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.095   5.252   4.356  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.057   6.997   4.167  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.702   7.862   2.645  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.715   7.045   0.271  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.062   5.400  -0.472  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.195   1.952   2.019  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.383   0.519   2.548  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.725   1.377   3.649  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.336   2.357   2.659  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67   68                                             
CONECT    4    2    5   69   70                                             
CONECT    5    4    6    9   71                                             
CONECT    6    5    7   72                                                  
CONECT    7    6    8   73                                                  
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   74                                                  
CONECT   12   11   13   60   75                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   76                                                  
CONECT   16   15   17   24   77                                             
CONECT   17   16   18   78   79                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   80                                                  
CONECT   20   19   21   81                                                  
CONECT   21   20   22   82                                                  
CONECT   22   21   23   83                                                  
CONECT   23   22   18   84                                                  
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   85                                                  
CONECT   27   26   28   31   86                                             
CONECT   28   27   29   30   87                                             
CONECT   29   28   88   89   90                                             
CONECT   30   28   91   92   93                                             
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   94                                                  
CONECT   34   33   35   43   95                                             
CONECT   35   34   36   96   97                                             
CONECT   36   35   37   42                                                  
CONECT   37   36   38   98                                                  
CONECT   38   37   39   99                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39  100                                                       
CONECT   41   39   42  101                                                  
CONECT   42   41   36  102                                                  
CONECT   43   34   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  103                                                  
CONECT   46   45   47   57  104                                             
CONECT   47   46   48  105  106                                             
CONECT   48   47   49   56                                                  
CONECT   49   48   50  107                                                  
CONECT   50   49   51  108                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53  109                                                  
CONECT   53   52   54  110                                                  
CONECT   54   53   55  111                                                  
CONECT   55   54   56  112                                                  
CONECT   56   55   48   51                                                  
CONECT   57   46   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   12  113                                             
CONECT   61   60  114  115  116                                             
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   55                                                            
CONECT  113   60                                                            
CONECT  114   61                                                            
CONECT  115   61                                                            
CONECT  116   61                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  240    0
END

RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-N-[(3S,6S,9R,12R,16R)-12-Benzyl-5,8,11,14-tetrahydroxy-6-[(4-hydroxyphenyl)methyl]-3-[(1H-indol-3-yl)methyl]-16-methyl-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-2-[(hydroxymethylidene)amino]-4-methylpentanimidate	Generator

Chemical Formula

C₄₅H₅₅N₇O₉

Average Mass

837.9750 Da

Monoisotopic Mass

837.40613 Da

IUPAC Name

(2R)-N-[(3S,6S,9R,12R,15S,16R)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-[(1H-indol-3-yl)methyl]-16-methyl-2,5,8,11,14-pentaoxo-9-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-formamido-4-methylpentanamide

Traditional Name

(2R)-N-[(3S,6S,9R,12R,15S,16R)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-9-isopropyl-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-2-formamido-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC=O)C(=O)NC1[C@@H](C)OC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)C

InChI Identifier

InChI=1S/C45H55N7O9/c1-25(2)19-34(47-24-53)40(55)52-39-27(5)61-45(60)37(22-30-23-46-33-14-10-9-13-32(30)33)50-41(56)35(21-29-15-17-31(54)18-16-29)48-43(58)38(26(3)4)51-42(57)36(49-44(39)59)20-28-11-7-6-8-12-28/h6-18,23-27,34-39,46,54H,19-22H2,1-5H3,(H,47,53)(H,48,58)(H,49,59)(H,50,56)(H,51,57)(H,52,55)/t27-,34-,35+,36-,37+,38-,39?/m1/s1

InChI Key

LVGMCXZPNJMSFE-LLXAQUNHSA-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
Xenorhabdus	NPAtlas	21941889
Xenorhabdus szentirmaii	LOTUS Database	35616633

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	3.07	ALOGPS
logP	3.45	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	236.92 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224 m³·mol⁻¹	ChemAxon
Polarizability	87.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013392

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27444379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586802

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ohlendorf B, Simon S, Wiese J, Imhoff JF: Szentiamide, an N-formylated cyclic depsipeptide from Xenorhabdus szentirmaii DSM 16338T. Nat Prod Commun. 2011 Sep;6(9):1247-50. [PubMed:21941889 ]
Dreyer J, Rautenbach M, Booysen E, van Staden AD, Deane SM, Dicks LMT: Xenorhabdus khoisanae SB10 produces Lys-rich PAX lipopeptides and a Xenocoumacin in its antimicrobial complex. BMC Microbiol. 2019 Jun 13;19(1):132. doi: 10.1186/s12866-019-1503-x. [PubMed:31195965 ]
Nollmann FI, Dowling A, Kaiser M, Deckmann K, Grosch S, Ffrench-Constant R, Bode HB: Synthesis of szentiamide, a depsipeptide from entomopathogenic Xenorhabdus szentirmaii with activity against Plasmodium falciparum. Beilstein J Org Chem. 2012;8:528-33. doi: 10.3762/bjoc.8.60. Epub 2012 Apr 11. [PubMed:22563351 ]

Showing NP-Card for Szentiamide (NP0010347)

MOL for NP0010347 (Szentiamide)

3D MOL for NP0010347 (Szentiamide)

3D SDF for NP0010347 (Szentiamide)

3D-SDF for NP0010347 (Szentiamide)

PDB for NP0010347 (Szentiamide)

3D PDB for NP0010347 (Szentiamide)

SMILES for NP0010347 (Szentiamide)

INCHI for NP0010347 (Szentiamide)

Structure for NP0010347 (Szentiamide)

3D Structure for NP0010347 (Szentiamide)