NP-MRD: Showing NP-Card for Trichokonin VI (NP0351250)

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Record Information

Version

2.0

Created at

2025-06-30 13:45:42 UTC

Updated at

2025-10-21 03:41:05 UTC

NP-MRD ID

NP0351250

Natural Product DOI

https://doi.org/10.57994/4241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichokonin VI

Description

(2S)-2-(((2s)-2-((2-(((2s)-2-((2-(((2s)-2-((2-acetamido-2-methylpropanoyl)amino)propanoyl)amino)-2-methylpropanoyl)amino)propanoyl)amino)-2-methylpropanoyl)amino)propanoyl)amino)-n-(1-(((2s)-1-((1-((2-(((2s)-1-((1-((2s)-2-(((2s)-1-((1-((1-(((2s)-5-amino-1-(((2s)-5-amino-1-(((2s)-1-hydroxy-3-phenylpropan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-oxoethyl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)pentanediamide, also known as trichokonin VI or gliodeliquescin a, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on (2s)-2-(((2s)-2-((2-(((2s)-2-((2-(((2s)-2-((2-acetamido-2-methylpropanoyl)amino)propanoyl)amino)-2-methylpropanoyl)amino)propanoyl)amino)-2-methylpropanoyl)amino)propanoyl)amino)-n-(1-(((2s)-1-((1-((2-(((2s)-1-((1-((2s)-2-(((2s)-1-((1-((1-(((2s)-5-amino-1-(((2s)-5-amino-1-(((2s)-1-hydroxy-3-phenylpropan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)carbamoyl)pyrrolidin-1-yl)-2-methyl-1-oxopropan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-2-oxoethyl)amino)-2-methyl-1-oxopropan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-2-methyl-1-oxopropan-2-yl)pentanediamide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042306562D          

137138  0  0  1  0            999 V2000
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M  END


  Mrv2104 01042306562D          

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 12133  1  0  0  0  0
 10134  2  0  0  0  0
  6135  2  0  0  0  0
  4136  1  0  0  0  0
  2137  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1

> <INCHI_KEY>
NXYQVPDHTKILPP-WVFQXUQHSA-N

> <FORMULA>
C90H149N23O24

> <MOLECULAR_WEIGHT>
1937.319

> <EXACT_MASS>
1936.11458277

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
286

> <JCHEM_AVERAGE_POLARIZABILITY>
202.77545485371755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]pentanediamide

> <JCHEM_LOGP>
-6.9028247649999965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.761400386032454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.380050840214446

> <JCHEM_POLAR_SURFACE_AREA>
722.7100000000005

> <JCHEM_REFRACTIVITY>
493.74750000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  C   UNK     0      52.858 -60.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      52.909 -59.070   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      51.601 -58.256   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      51.652 -56.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      53.192 -56.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      51.703 -55.178   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      50.396 -54.364   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      50.447 -52.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.805 -52.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.139 -52.011   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      49.190 -50.472   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      47.883 -49.658   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.697 -48.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.576 -48.845   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      46.627 -47.305   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      45.319 -46.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.961 -47.217   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.370 -44.953   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      44.063 -44.139   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      44.114 -42.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.653 -42.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.165 -41.060   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      42.857 -40.247   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      42.908 -38.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.267 -37.982   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.601 -37.894   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      41.652 -36.355   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      40.344 -35.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.986 -36.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.678 -35.453   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.320 -36.178   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      36.269 -37.717   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      35.013 -35.364   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      40.395 -34.002   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      39.088 -33.188   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      39.139 -31.649   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      40.678 -31.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.190 -30.110   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      37.882 -29.296   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      37.933 -27.757   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.292 -27.031   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.343 -25.492   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.599 -27.845   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.626 -26.943   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      36.677 -25.404   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      35.370 -24.590   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.183 -23.283   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.556 -25.898   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.062 -23.776   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      34.113 -22.237   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      32.806 -21.424   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.857 -19.884   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      31.549 -19.071   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      31.600 -17.531   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.293 -16.718   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      30.344 -15.179   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      29.036 -14.365   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.850 -13.057   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.729 -13.551   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      27.780 -12.012   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      26.565 -11.066   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.085 -11.493   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      23.975 -10.425   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      22.496 -10.852   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.126 -12.347   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.236 -13.415   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.646 -12.774   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      21.386  -9.785   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      19.907 -10.212   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      18.797  -9.144   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.865  -8.034   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.687  -8.076   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      16.208  -8.503   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      15.098  -7.435   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      16.166  -6.326   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.988  -6.368   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      12.509  -6.795   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      11.399  -5.727   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.919  -6.154   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0       8.810  -5.086   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0       7.330  -5.513   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       6.220  -4.446   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0       4.741  -4.873   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0       3.631  -3.805   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       2.152  -4.232   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.042  -3.164   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -0.438  -3.591   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -1.547  -2.524   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -1.178  -1.029   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       0.302  -0.602   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       1.412  -1.669   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       2.891  -1.242   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       6.590  -2.951   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       6.960  -7.008   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       5.481  -7.435   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       5.111  -8.930   0.000  0.00  0.00           C+0
HETATM   98  N   UNK     0       6.220  -9.998   0.000  0.00  0.00           N+0
HETATM   99  O   UNK     0       3.631  -9.357   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       9.549  -7.649   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      11.769  -4.232   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      13.248  -3.805   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      13.618  -2.310   0.000  0.00  0.00           C+0
HETATM  104  N   UNK     0      12.509  -1.242   0.000  0.00  0.00           N+0
HETATM  105  O   UNK     0      15.098  -1.883   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      14.358  -4.873   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      14.030  -8.545   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      18.057  -6.581   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      17.729 -10.254   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      21.756  -8.290   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      24.715 -12.988   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      27.089  -9.618   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      28.628  -9.669   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      29.055 -11.148   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      26.370 -14.276   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      28.223 -15.672   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      28.934 -17.443   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      32.959 -16.806   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      33.010 -15.267   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      31.702 -14.453   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      34.368 -14.541   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      34.215 -19.159   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      32.704 -24.502   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      35.268 -27.668   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      40.548 -29.384   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      37.600 -31.598   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      41.754 -33.276   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      40.242 -38.619   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      45.523 -40.335   0.000  0.00  0.00           O+0
HETATM  130  C   UNK     0      42.575 -42.549   0.000  0.00  0.00           C+0
HETATM  131  O   UNK     0      46.729 -44.227   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      45.217 -49.570   0.000  0.00  0.00           O+0
HETATM  133  C   UNK     0      47.069 -50.966   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0      47.781 -52.737   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      53.062 -54.452   0.000  0.00  0.00           O+0
HETATM  136  C   UNK     0      50.113 -56.666   0.000  0.00  0.00           C+0
HETATM  137  O   UNK     0      54.267 -58.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  137                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6  136                                             
CONECT    5    4                                                            
CONECT    6    4    7  135                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11  134                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14  133                                             
CONECT   13   12                                                            
CONECT   14   12   15  132                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19  131                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22  130                                             
CONECT   21   20                                                            
CONECT   22   20   23  129                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27  128                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35  127                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38  126                                             
CONECT   37   36                                                            
CONECT   38   36   39  125                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45  124                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50  123                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53  122                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55  118                                                  
CONECT   55   54   56  117                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59  116                                             
CONECT   58   57                                                            
CONECT   59   57   60  115                                                  
CONECT   60   59   61  114                                                  
CONECT   61   60   62  112                                                  
CONECT   62   61   63  111                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   68                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   64   69  110                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72  109                                             
CONECT   71   70                                                            
CONECT   72   70   73  108                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   76  107                                             
CONECT   75   74                                                            
CONECT   76   74   77  106                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79  101                                                  
CONECT   79   78   80  100                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   95                                                  
CONECT   82   81   83   94                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   92                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87   91                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   86                                                       
CONECT   92   84   93                                                       
CONECT   93   92                                                            
CONECT   94   82                                                            
CONECT   95   81   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   79                                                            
CONECT  101   78  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103                                                            
CONECT  106   76                                                            
CONECT  107   74                                                            
CONECT  108   72                                                            
CONECT  109   70                                                            
CONECT  110   68                                                            
CONECT  111   62                                                            
CONECT  112   61  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113   60                                                       
CONECT  115   59                                                            
CONECT  116   57                                                            
CONECT  117   55                                                            
CONECT  118   54  119                                                       
CONECT  119  118  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119                                                            
CONECT  122   52                                                            
CONECT  123   49                                                            
CONECT  124   44                                                            
CONECT  125   38                                                            
CONECT  126   36                                                            
CONECT  127   34                                                            
CONECT  128   26                                                            
CONECT  129   22                                                            
CONECT  130   20                                                            
CONECT  131   18                                                            
CONECT  132   14                                                            
CONECT  133   12                                                            
CONECT  134   10                                                            
CONECT  135    6                                                            
CONECT  136    4                                                            
CONECT  137    2                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  276    0
END

View in JSmol

Synonyms

Value	Source
Trichokonin VI	MeSH
Gliodeliquescin a	MeSH

Chemical Formula

C₉₀H₁₄₉N₂₃O₂₄

Average Mass

1937.3190 Da

Monoisotopic Mass

1936.11458 Da

IUPAC Name

(2S)-N-(1-{[(1S)-1-({1-[({[(1S)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50-,53-,54-,55-,56-,57-,58-,63-,64-/m0/s1

InChI Key

NXYQVPDHTKILPP-WVFQXUQHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Not Available	Not Available	Marcelo	2025-06-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma sp. L2-2		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
Alanine or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-6.9	ChemAxon
pKa (Strongest Acidic)	11.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	722.71 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	493.75 m³·mol⁻¹	ChemAxon
Polarizability	202.78 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16178611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acsomega.5c05271

Showing NP-Card for Trichokonin VI (NP0351250)

MOL for NP0351250 (Trichokonin VI)

3D MOL for NP0351250 (Trichokonin VI)

3D SDF for NP0351250 (Trichokonin VI)

3D-SDF for NP0351250 (Trichokonin VI)

PDB for NP0351250 (Trichokonin VI)

3D PDB for NP0351250 (Trichokonin VI)

SMILES for NP0351250 (Trichokonin VI)

INCHI for NP0351250 (Trichokonin VI)

Structure for NP0351250 (Trichokonin VI)

3D Structure for NP0351250 (Trichokonin VI)