NP-MRD: Showing NP-Card for Microviridin 1805 (NP0350764)

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Record Information

Version

2.0

Created at

2025-02-25 23:05:37 UTC

Updated at

2025-08-05 03:35:39 UTC

NP-MRD ID

NP0350764

Natural Product DOI

https://doi.org/10.57994/3748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microviridin 1805

Description

Based on a literature review very few articles have been published on Microviridin 1805.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252323122D          

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M  END


  Mrv2104 05252323122D          

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M  END
> <DATABASE_ID>
NP0350764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC[C@H]1NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C84H115N19O26/c1-43(2)35-57-75(118)91-53-19-11-12-32-87-65(108)29-26-54(73(116)99-61(83(126)127)37-46-15-7-6-8-16-46)92-72(115)56(28-31-67(111)128-5)93-76(119)58(38-48-40-89-51-18-10-9-17-50(48)51)95-77(120)59(96-79(122)63(42-105)101-80(123)64-21-14-34-103(64)82(125)60(98-71(53)114)36-47-22-24-49(107)25-23-47)39-68(112)129-44(3)69(81(124)97-57)102-74(117)55(27-30-66(109)110)94-78(121)62(41-104)100-70(113)52(90-45(4)106)20-13-33-88-84(85)86/h6-10,15-18,22-25,40,43-44,52-64,69,89,104-105,107H,11-14,19-21,26-39,41-42H2,1-5H3,(H,87,108)(H,90,106)(H,91,118)(H,92,115)(H,93,119)(H,94,121)(H,95,120)(H,96,122)(H,97,124)(H,98,114)(H,99,116)(H,100,113)(H,101,123)(H,102,117)(H,109,110)(H,126,127)(H4,85,86,88)/t44-,52+,53+,54?,55+,56?,57+,58+,59+,60+,61+,62+,63+,64+,69+/m1/s1

> <INCHI_KEY>
YRRPIFGSDJRSMX-ALRCRYDMSA-N

> <FORMULA>
C84H115N19O26

> <MOLECULAR_WEIGHT>
1806.951

> <EXACT_MASS>
1805.826064899

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
244

> <JCHEM_AVERAGE_POLARIZABILITY>
179.15415805376907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-3-hydroxypropanamido]-4-{[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-10-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-[(1H-indol-3-yl)methyl]-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-38-yl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-8.012402198647932

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1142275230143537

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0308635235728405

> <JCHEM_PKA_STRONGEST_BASIC>
12.473034691552082

> <JCHEM_POLAR_SURFACE_AREA>
693.2900000000002

> <JCHEM_REFRACTIVITY>
459.36590000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-3-hydroxypropanamido]-4-{[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-10-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-38-yl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.775  -9.961   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.202 -11.440   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.134 -12.550   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.561 -14.029   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.056 -14.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.124 -13.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.619 -13.660   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -9.687 -12.550   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -11.182 -12.920   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0     -12.249 -11.810   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0     -11.609 -14.399   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.494 -15.139   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.999 -14.769   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.931 -15.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.358 -17.359   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.290 -18.468   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.564 -15.509   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.632 -16.619   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.127 -16.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.554 -14.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.049 -14.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.476 -12.920   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.408 -11.810   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.971 -12.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.195 -17.359   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       3.768 -18.838   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.835 -19.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.519 -18.568   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.804 -17.204   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.042 -18.791   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.301 -20.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.576 -21.411   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.352 -22.935   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.160 -23.718   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.936 -25.242   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.144 -26.197   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.921 -27.721   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.128 -28.676   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.905 -30.200   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.201 -31.758   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.464 -32.859   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.972 -32.478   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.873 -30.941   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      12.760 -28.194   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.576 -25.629   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.199 -24.278   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       7.905 -25.983   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.780 -23.986   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.556 -25.509   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      10.764 -26.465   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.195 -25.896   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.403 -26.852   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.340 -28.391   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      14.784 -28.926   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      15.739 -27.718   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.886 -26.436   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.570 -25.056   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.106 -24.958   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.960 -26.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.276 -27.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.541 -27.988   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      11.748 -28.944   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      11.525 -30.467   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      12.969 -29.933   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.554 -31.090   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.894 -32.435   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      15.079 -33.419   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      16.524 -32.885   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      12.850 -33.142   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      12.513 -31.328   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      12.289 -32.852   0.000  0.00  0.00           N+0
HETATM   72  O   UNK     0      13.957 -30.794   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.309 -28.643   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      11.201 -23.392   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.959 -21.066   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       3.297 -20.637   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0       3.074 -22.161   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0       4.282 -23.116   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.850 -23.684   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       1.643 -22.729   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       0.211 -23.297   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       1.866 -21.205   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       4.058 -24.640   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0       5.266 -25.595   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0       5.042 -27.119   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.850 -27.902   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       5.627 -29.426   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       6.834 -30.381   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       6.811 -31.991   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0       8.219 -33.033   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0       7.995 -34.556   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       9.203 -35.512   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      10.634 -34.944   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      10.858 -33.420   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      12.065 -34.375   0.000  0.00  0.00           C+0
HETATM   96  N   UNK     0      13.497 -33.807   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0      14.705 -34.763   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      16.136 -34.194   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      17.344 -35.150   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      18.775 -34.582   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      19.983 -35.537   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      19.759 -37.061   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      18.328 -37.629   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      17.120 -36.673   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      14.481 -36.286   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      15.689 -37.242   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      13.050 -36.855   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      11.842 -35.899   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       6.564 -35.125   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0       6.470 -28.169   0.000  0.00  0.00           C+0
HETATM  111  N   UNK     0       6.247 -29.693   0.000  0.00  0.00           N+0
HETATM  112  C   UNK     0       7.454 -30.649   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       7.325 -32.183   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       5.931 -32.838   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0       5.802 -34.373   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0       4.408 -35.028   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0       3.144 -34.148   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0       1.750 -34.804   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0       3.273 -32.614   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       4.667 -31.959   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       8.666 -29.985   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0       8.795 -28.451   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       7.891 -27.576   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       2.627 -25.208   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0       2.069 -19.708   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       5.690 -16.989   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       0.991 -14.029   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      -3.921 -16.619   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      -6.697 -11.810   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  129                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13  128                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18  127                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26  126                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   76                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   75                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39  121                                                  
CONECT   44   38                                                            
CONECT   45   36   46                                                       
CONECT   46   45                                                            
CONECT   47   35                                                            
CONECT   48   33   49   74                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   61                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   52   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   50   62   73                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   70                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   63   71   72                                                  
CONECT   71   70   94                                                       
CONECT   72   70                                                            
CONECT   73   61                                                            
CONECT   74   48                                                            
CONECT   75   31                                                            
CONECT   76   27   77  125                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   78   84  124                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86  110                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92  109                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   71   95                                                  
CONECT   95   94   96  108                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98  105                                                  
CONECT   98   97   99                                                       
CONECT   99   98  100  104                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103   99                                                       
CONECT  105   97  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108   95                                                            
CONECT  109   91                                                            
CONECT  110   85  111  123                                                  
CONECT  111  110  112                                                       
CONECT  112  111  113  121                                                  
CONECT  113  112  114                                                       
CONECT  114  113  115  120                                                  
CONECT  115  114  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120                                                       
CONECT  120  119  114                                                       
CONECT  121  112   43  122                                                  
CONECT  122  121                                                            
CONECT  123  110                                                            
CONECT  124   83                                                            
CONECT  125   76                                                            
CONECT  126   25                                                            
CONECT  127   17                                                            
CONECT  128   12                                                            
CONECT  129    2                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  270    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₄H₁₁₅N₁₉O₂₆

Average Mass

1806.9510 Da

Monoisotopic Mass

1805.82606 Da

IUPAC Name

(4S)-4-[(2S)-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-3-hydroxypropanamido]-4-{[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-10-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-[(1H-indol-3-yl)methyl]-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-38-yl]carbamoyl}butanoic acid

Traditional Name

(4S)-4-[(2S)-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-3-hydroxypropanamido]-4-{[(1S,4S,7R,10S,19S,22S,28S,31S,37R,38S,41S)-10-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decaazatricyclo[17.14.10.0^{24,28}]tritetracontan-38-yl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC[C@H]1NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CC(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2

InChI Identifier

InChI=1S/C84H115N19O26/c1-43(2)35-57-75(118)91-53-19-11-12-32-87-65(108)29-26-54(73(116)99-61(83(126)127)37-46-15-7-6-8-16-46)92-72(115)56(28-31-67(111)128-5)93-76(119)58(38-48-40-89-51-18-10-9-17-50(48)51)95-77(120)59(96-79(122)63(42-105)101-80(123)64-21-14-34-103(64)82(125)60(98-71(53)114)36-47-22-24-49(107)25-23-47)39-68(112)129-44(3)69(81(124)97-57)102-74(117)55(27-30-66(109)110)94-78(121)62(41-104)100-70(113)52(90-45(4)106)20-13-33-88-84(85)86/h6-10,15-18,22-25,40,43-44,52-64,69,89,104-105,107H,11-14,19-21,26-39,41-42H2,1-5H3,(H,87,108)(H,90,106)(H,91,118)(H,92,115)(H,93,119)(H,94,121)(H,95,120)(H,96,122)(H,97,124)(H,98,114)(H,99,116)(H,100,113)(H,101,123)(H,102,117)(H,109,110)(H,126,127)(H4,85,86,88)/t44-,52+,53+,54?,55+,56?,57+,58+,59+,60+,61+,62+,63+,64+,69+/m1/s1

InChI Key

YRRPIFGSDJRSMX-ALRCRYDMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorena sp.		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	-8	ChemAxon
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	693.29 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	459.37 m³·mol⁻¹	ChemAxon
Polarizability	179.15 Å³	ChemAxon
Number of Rings	7	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

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

Showing NP-Card for Microviridin 1805 (NP0350764)

MOL for NP0350764 (Microviridin 1805)

3D MOL for NP0350764 (Microviridin 1805)

3D SDF for NP0350764 (Microviridin 1805)

3D-SDF for NP0350764 (Microviridin 1805)

PDB for NP0350764 (Microviridin 1805)

3D PDB for NP0350764 (Microviridin 1805)

SMILES for NP0350764 (Microviridin 1805)

INCHI for NP0350764 (Microviridin 1805)

Structure for NP0350764 (Microviridin 1805)

3D Structure for NP0350764 (Microviridin 1805)