NP-MRD: Showing NP-Card for strigaibol H (NP0333528)

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Record Information

Version

2.0

Created at

2024-06-26 09:20:49 UTC

Updated at

2024-09-03 04:22:48 UTC

NP-MRD ID

NP0333528

Natural Product DOI

https://doi.org/10.57994/2984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

strigaibol H

Description

It was first documented in 2024 (PMID: 39313755). Based on a literature review a significant number of articles have been published on strigaibol H (PMID: 39313710) (PMID: 39313731) (PMID: 39313698) (PMID: 39313680).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03102311552D          

133133  0  0  1  0            999 V2000
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M  END


  Mrv2104 03102311552D          

133133  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0333528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=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(C)=O)C(=O)N[C@H](CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C88H153N21O24/c1-30-47(8)61(99-74(128)83(18,19)106-75(129)84(20,21)101-62(116)49(10)91-71(125)80(12,13)100-50(11)113)69(123)94-54(36-38-59(90)115)66(120)102-85(22,23)76(130)108-87(26,27)78(132)107-82(16,17)73(127)97-56(43-111)65(119)95-55(41-45(4)5)67(121)103-88(28,29)79(133)109-39-31-32-57(109)68(122)98-60(46(6)7)70(124)104-86(24,25)77(131)105-81(14,15)72(126)96-53(35-37-58(89)114)64(118)93-52(34-33-48(9)112)63(117)92-51(42-110)40-44(2)3/h44-47,49,51-57,60-61,110-111H,30-43H2,1-29H3,(H2,89,114)(H2,90,115)(H,91,125)(H,92,117)(H,93,118)(H,94,123)(H,95,119)(H,96,126)(H,97,127)(H,98,122)(H,99,128)(H,100,113)(H,101,116)(H,102,120)(H,103,121)(H,104,124)(H,105,131)(H,106,129)(H,107,132)(H,108,130)/t47-,49-,51-,52-,53-,54-,55-,56-,57?,60+,61-/m0/s1

> <INCHI_KEY>
DFZXIJPLODCBOS-MWNNSSBISA-N

> <FORMULA>
C88H153N21O24

> <MOLECULAR_WEIGHT>
1889.315

> <EXACT_MASS>
1888.139734891

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
286

> <JCHEM_AVERAGE_POLARIZABILITY>
200.8780824050106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[1-({1-[(1-{[(1S)-1-{[(1S)-1-{[1-(2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-4-oxopentyl]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}-2-hydroxyethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]-2-[(2S,3S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylpentanamido]pentanediamide

> <JCHEM_LOGP>
-5.232765015999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.696674007562715

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.316515491564367

> <JCHEM_POLAR_SURFACE_AREA>
687.8200000000003

> <JCHEM_REFRACTIVITY>
482.58550000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[1-({1-[(1-{[(1S)-1-{[(1S)-1-{[1-(2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-4-oxopentyl]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}-2-hydroxyethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]-2-[(2S,3S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylpentanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  C   UNK     0      26.830  16.361   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.370  15.870   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      25.066  14.361   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      23.606  13.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.115  15.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.097  12.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.146  13.379   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      21.842  11.869   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      20.382  11.378   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.227  12.397   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.077   9.869   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      18.618   9.378   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      18.313   7.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.803   8.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.822   7.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.008   6.359   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.548   5.868   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.244   4.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.734   4.663   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.753   4.054   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.939   2.849   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.479   2.358   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.175   0.849   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.329  -0.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.789   0.321   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.025  -1.680   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.180  -2.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.715   0.358   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.410  -1.152   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.950  -1.643   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.646  -3.152   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       9.186  -3.643   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.881  -5.153   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.372  -4.848   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.391  -5.457   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.577  -6.662   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.117  -7.153   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.812  -8.663   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.303  -8.358   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.322  -8.967   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.507 -10.172   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       5.048 -10.663   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.743 -12.173   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.233 -11.868   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.252 -12.477   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.438 -13.682   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       2.979 -14.173   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.674 -15.683   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.214 -16.173   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.909 -17.683   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -0.550 -18.174   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.705 -17.155   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -1.401 -15.646   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -2.555 -14.627   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.537 -13.472   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.574 -15.782   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.710 -13.608   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      -3.406 -12.099   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      -4.448 -10.965   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.978 -11.141   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      -6.896  -9.905   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      -8.425 -10.082   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.343  -8.845   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      -8.731  -7.432   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -9.649  -6.195   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.413  -5.277   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -10.567  -4.959   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      -9.955  -3.546   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0     -10.873  -2.309   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.637  -1.391   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -12.110  -3.227   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -11.791  -1.072   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0     -13.321  -1.249   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0     -14.239  -0.013   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -15.769  -0.189   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0     -16.686   1.047   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0     -18.216   0.871   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -18.828  -0.542   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -20.358  -0.719   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -20.970  -2.132   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -20.052  -3.369   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -22.500  -2.309   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -19.134   2.107   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0     -20.664   1.931   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0     -21.582   3.167   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -23.112   2.991   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -24.030   4.227   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -25.559   4.050   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -23.418   5.640   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -20.970   4.580   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0     -21.888   5.817   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -18.522   3.520   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -16.380  -1.602   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0     -13.627   1.401   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -12.097   1.577   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -11.485   2.991   0.000  0.00  0.00           C+0
HETATM   97  N   UNK     0     -12.403   4.227   0.000  0.00  0.00           N+0
HETATM   98  O   UNK     0      -9.955   3.167   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -11.179   0.341   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0     -12.097  -5.135   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -10.886  -7.113   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0     -10.873  -9.022   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      -9.037 -11.495   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -8.119 -12.731   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -10.567 -11.671   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      -6.590 -12.555   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      -3.691  -9.623   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      -2.182  -9.928   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -2.005 -11.458   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      -5.170 -14.099   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -3.165 -17.646   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      -0.855 -19.683   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -2.315 -20.174   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -2.619 -21.684   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -3.470 -19.156   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0       0.059 -15.155   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0       3.829 -16.701   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0       5.288 -16.210   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       5.593 -14.701   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       7.662 -11.191   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       9.731  -7.681   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      11.801  -4.171   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0       9.795  -0.624   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      10.100   0.886   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0       8.945   1.904   0.000  0.00  0.00           C+0
HETATM  126  N   UNK     0       7.486   1.413   0.000  0.00  0.00           N+0
HETATM  127  O   UNK     0       9.250   3.414   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      11.560   1.376   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      17.094   1.830   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      19.163   5.340   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      21.232   8.850   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      20.991  14.398   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      24.216  16.889   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  133                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8  132                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12  131                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17  130                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22  129                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29  128                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31  123                                                  
CONECT   31   30   32  122                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37  121                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42  120                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47  119                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49  117                                                  
CONECT   49   48   50  116                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52  112                                                  
CONECT   52   51   53  111                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58  110                                                  
CONECT   58   57   59  109                                                  
CONECT   59   58   60  107                                                  
CONECT   60   59   61  106                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63  103                                                  
CONECT   63   62   64  102                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67  101                                             
CONECT   66   65                                                            
CONECT   67   65   68  100                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69   73   99                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   94                                                  
CONECT   75   74   76   93                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   83                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   77   84   92                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   90                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   85   91                                                       
CONECT   91   90                                                            
CONECT   92   83                                                            
CONECT   93   75                                                            
CONECT   94   74   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   72                                                            
CONECT  100   67                                                            
CONECT  101   65                                                            
CONECT  102   63                                                            
CONECT  103   62  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103                                                            
CONECT  106   60                                                            
CONECT  107   59  108                                                       
CONECT  108  107  109                                                       
CONECT  109  108   58                                                       
CONECT  110   57                                                            
CONECT  111   52                                                            
CONECT  112   51  113                                                       
CONECT  113  112  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113                                                            
CONECT  116   49                                                            
CONECT  117   48  118                                                       
CONECT  118  117                                                            
CONECT  119   46                                                            
CONECT  120   41                                                            
CONECT  121   36                                                            
CONECT  122   31                                                            
CONECT  123   30  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126  127                                                  
CONECT  126  125                                                            
CONECT  127  125                                                            
CONECT  128   28                                                            
CONECT  129   21                                                            
CONECT  130   16                                                            
CONECT  131   11                                                            
CONECT  132    7                                                            
CONECT  133    2                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  266    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₈H₁₅₃N₂₁O₂₄

Average Mass

1889.3150 Da

Monoisotopic Mass

1888.13973 Da

IUPAC Name

(2S)-N-[1-({1-[(1-{[(1S)-1-{[(1S)-1-{[1-(2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-4-oxopentyl]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}-2-hydroxyethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]-2-[(2S,3S)-2-(2-{2-[(2S)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-methylpentanamido]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=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(C)=O)C(=O)N[C@H](CO)CC(C)C

InChI Identifier

InChI=1S/C88H153N21O24/c1-30-47(8)61(99-74(128)83(18,19)106-75(129)84(20,21)101-62(116)49(10)91-71(125)80(12,13)100-50(11)113)69(123)94-54(36-38-59(90)115)66(120)102-85(22,23)76(130)108-87(26,27)78(132)107-82(16,17)73(127)97-56(43-111)65(119)95-55(41-45(4)5)67(121)103-88(28,29)79(133)109-39-31-32-57(109)68(122)98-60(46(6)7)70(124)104-86(24,25)77(131)105-81(14,15)72(126)96-53(35-37-58(89)114)64(118)93-52(34-33-48(9)112)63(117)92-51(42-110)40-44(2)3/h44-47,49,51-57,60-61,110-111H,30-43H2,1-29H3,(H2,89,114)(H2,90,115)(H,91,125)(H,92,117)(H,93,118)(H,94,123)(H,95,119)(H,96,126)(H,97,127)(H,98,122)(H,99,128)(H,100,113)(H,101,116)(H,102,120)(H,103,121)(H,104,124)(H,105,131)(H,106,129)(H,107,132)(H,108,130)/t47-,49-,51-,52-,53-,54-,55-,56-,57?,60+,61-/m0/s1

InChI Key

DFZXIJPLODCBOS-MWNNSSBISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 214 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 850 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 850 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 850 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 850 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 850 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 850 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
strigosum		Not Available

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	-5.2	ChemAxon
pKa (Strongest Acidic)	11.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	687.82 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	482.59 m³·mol⁻¹	ChemAxon
Polarizability	200.88 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kancherla R, Lohith TN, Deshmukh S, Mulka SR, Kuruvalli G, Reddy MBM: Synthesis, spectroscopic characterization, DFT calculations, in silico-ADMET and molecular docking analysis of novel quinoline-substituted 5H-chromeno [2,3-b] pyridine derivatives as antibacterial agents. Mol Divers. 2024 Sep 23. doi: 10.1007/s11030-024-10982-x. [PubMed:39313710 ]
Vincenti S, Villa A, de Mitri Z, Maiolini A, Franze S, Schweizer D, Oevermann A, Ciana P: Isolation of Tumour-Derived Extracellular Vesicles From the Plasma of Dogs Affected by Intracranial Tumours Showing Heterologous and Cross-Species Tropism: A Pilot Study. Vet Comp Oncol. 2024 Sep 23. doi: 10.1111/vco.13016. [PubMed:39313755 ]
Liu Y, Tian L, Zhao Z, Liu W, Qi L: High-loading ficin@AuNPs on polymer-UiO-66 surface with enhanced peroxidase-mimetic catalytic activity for colourimetric detection of dopamine. Mikrochim Acta. 2024 Sep 23;191(10):616. doi: 10.1007/s00604-024-06689-3. [PubMed:39313731 ]
Nguyen DN, Huyghens L, Nguyen TM, Diltoer M, Jonckheer J, Cools W, Segers L, Schiettecatte J, Vincent JL: Alterations in Regional Brain Microcirculation in Patients with Sepsis: A Prospective Study Using Contrast-Enhanced Brain Ultrasound. Neurocrit Care. 2024 Sep 23. doi: 10.1007/s12028-024-02117-9. [PubMed:39313698 ]
Mu C, Hao C, You L, Wang Y, Qiang S, Liu Y, Wang J: Population distribution characteristics of mating type genes and genetic stability in Morchella sextelata. Arch Microbiol. 2024 Sep 23;206(10):412. doi: 10.1007/s00203-024-04141-x. [PubMed:39313680 ]

Showing NP-Card for strigaibol H (NP0333528)

MOL for NP0333528 (strigaibol H)

3D MOL for NP0333528 (strigaibol H)

3D SDF for NP0333528 (strigaibol H)

3D-SDF for NP0333528 (strigaibol H)

PDB for NP0333528 (strigaibol H)

3D PDB for NP0333528 (strigaibol H)

SMILES for NP0333528 (strigaibol H)

INCHI for NP0333528 (strigaibol H)

Structure for NP0333528 (strigaibol H)

3D Structure for NP0333528 (strigaibol H)