NP-MRD: Showing NP-Card for Neoatroviridin I (NP0332203)

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Record Information

Version

1.0

Created at

2023-12-07 12:01:01 UTC

Updated at

2024-05-03 14:33:10 UTC

NP-MRD ID

NP0332203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoatroviridin I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12072312012D          

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M  END


  Mrv2104 12072312012D          

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M  END
> <DATABASE_ID>
NP0332203

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C82H144N20O21/c1-27-80(24,99-65(114)52(38-44(6)7)88-60(109)47(12)87-58(107)40-85-67(116)75(14,15)94-48(13)104)71(120)92-50(33-35-57(84)106)62(111)98-81(25,28-2)72(121)93-53(39-45(8)9)64(113)96-76(16,17)68(117)86-41-59(108)95-82(26,29-3)73(122)101-79(22,23)74(123)102-36-30-31-55(102)66(115)89-51(37-43(4)5)63(112)97-78(20,21)70(119)100-77(18,19)69(118)91-49(32-34-56(83)105)61(110)90-54(42-103)46(10)11/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,109)(H,89,115)(H,90,110)(H,91,118)(H,92,120)(H,93,121)(H,94,104)(H,95,108)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,119)(H,101,122)/t47-,49-,50-,51-,52-,53-,54+,55-,80+,81+,82+/m0/s1

> <INCHI_KEY>
QRFWFAARJSAUSK-KDYJJAFHSA-N

> <FORMULA>
C82H144N20O21

> <MOLECULAR_WEIGHT>
1746.173

> <EXACT_MASS>
1745.081491737

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
267

> <JCHEM_AVERAGE_POLARIZABILITY>
183.69015001160614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide

> <JCHEM_LOGP>
-3.7064917853333283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.800963629921124

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.431928947606455

> <JCHEM_POLAR_SURFACE_AREA>
621.4200000000003

> <JCHEM_REFRACTIVITY>
449.3508000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-DEC-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-DEC-23         0                                  
HETATM    1  O   UNK     0     -15.546 -42.648   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -14.067 -43.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.697 -44.570   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -12.957 -42.007   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -11.477 -42.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.905 -43.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.050 -40.955   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.998 -42.862   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.888 -41.794   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -7.409 -42.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.299 -41.153   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.819 -41.580   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.710 -40.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.080 -39.018   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.230 -40.940   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.120 -39.872   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.359 -40.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.729 -41.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.209 -42.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.318 -41.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.579 -43.716   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.469 -39.231   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.949 -39.658   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.058 -38.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.126 -39.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.990 -37.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.418 -36.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.168 -37.523   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.647 -37.950   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.757 -36.882   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.387 -35.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.497 -34.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.127 -32.824   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.647 -32.397   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       9.237 -31.757   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.237 -37.309   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      10.346 -36.241   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      11.826 -36.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.399 -38.148   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.253 -35.189   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.748 -34.819   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.306 -37.096   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      14.415 -36.028   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      15.895 -36.455   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.265 -37.950   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.744 -38.377   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.854 -37.309   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.114 -39.872   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.005 -35.387   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      18.484 -35.814   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      19.594 -34.746   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.662 -35.856   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.526 -33.637   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.704 -33.679   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      22.183 -34.106   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      23.293 -33.038   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.772 -33.465   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      25.882 -32.397   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      27.362 -32.824   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      26.935 -34.304   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.789 -31.345   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.284 -30.975   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.841 -33.252   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      29.951 -32.184   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      31.431 -32.611   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      31.003 -34.090   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      31.858 -31.131   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      32.910 -33.038   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      34.020 -31.970   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0      33.808 -30.445   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      35.194 -29.772   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      36.261 -30.882   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      35.536 -32.240   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      36.209 -33.626   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      35.345 -34.901   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      36.018 -36.286   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      35.154 -37.561   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      35.827 -38.947   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      37.363 -39.057   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      34.963 -40.222   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      37.554 -36.396   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      38.417 -35.121   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      39.953 -35.231   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      39.843 -36.767   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      40.063 -33.695   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      41.489 -35.341   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0      42.353 -34.066   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      43.889 -34.176   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      43.779 -35.712   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      43.999 -32.640   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      45.425 -34.287   0.000  0.00  0.00           C+0
HETATM   92  N   UNK     0      46.288 -33.011   0.000  0.00  0.00           N+0
HETATM   93  C   UNK     0      47.824 -33.122   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      48.497 -34.507   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      47.634 -35.782   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      48.306 -37.167   0.000  0.00  0.00           C+0
HETATM   97  N   UNK     0      47.443 -38.443   0.000  0.00  0.00           N+0
HETATM   98  O   UNK     0      49.842 -37.278   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      48.688 -31.846   0.000  0.00  0.00           C+0
HETATM  100  N   UNK     0      50.224 -31.957   0.000  0.00  0.00           N+0
HETATM  101  C   UNK     0      51.087 -30.681   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      52.623 -30.792   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      53.487 -29.516   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      53.296 -32.177   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      50.415 -29.296   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      51.278 -28.021   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      48.015 -30.461   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      46.097 -35.672   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      42.162 -36.727   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      38.226 -37.782   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      37.745 -33.736   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      33.280 -34.533   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      29.211 -34.746   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      25.142 -34.960   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      20.334 -32.184   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      16.635 -33.892   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      13.676 -38.590   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       9.607 -38.804   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       4.798 -36.028   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       1.099 -37.736   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      -1.860 -42.435   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      -6.669 -39.658   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      -9.628 -44.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9  123                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12  122                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16  121                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23  120                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   28                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29  119                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37  118                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   42                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   38   43  117                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50  116                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55  115                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58  114                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61   63                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   59   64  113                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   69  112                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   69   74                                                  
CONECT   74   73   75  111                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   76   82  110                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83   87  109                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88   92  108                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94   99                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   93  100  107                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102  105                                                  
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105  101  106                                                       
CONECT  106  105                                                            
CONECT  107   99                                                            
CONECT  108   91                                                            
CONECT  109   86                                                            
CONECT  110   81                                                            
CONECT  111   74                                                            
CONECT  112   68                                                            
CONECT  113   63                                                            
CONECT  114   57                                                            
CONECT  115   54                                                            
CONECT  116   49                                                            
CONECT  117   42                                                            
CONECT  118   36                                                            
CONECT  119   28                                                            
CONECT  120   22                                                            
CONECT  121   15                                                            
CONECT  122   11                                                            
CONECT  123    8                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  246    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₂H₁₄₄N₂₀O₂₁

Average Mass

1746.1730 Da

Monoisotopic Mass

1745.08149 Da

IUPAC Name

(2S)-N-[(1R)-1-{[(1S)-1-({1-[({[(1R)-1-({1-[(2S)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylpropyl]-2-[(2R)-2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylbutanamido]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C82H144N20O21/c1-27-80(24,99-65(114)52(38-44(6)7)88-60(109)47(12)87-58(107)40-85-67(116)75(14,15)94-48(13)104)71(120)92-50(33-35-57(84)106)62(111)98-81(25,28-2)72(121)93-53(39-45(8)9)64(113)96-76(16,17)68(117)86-41-59(108)95-82(26,29-3)73(122)101-79(22,23)74(123)102-36-30-31-55(102)66(115)89-51(37-43(4)5)63(112)97-78(20,21)70(119)100-77(18,19)69(118)91-49(32-34-56(83)105)61(110)90-54(42-103)46(10)11/h43-47,49-55,103H,27-42H2,1-26H3,(H2,83,105)(H2,84,106)(H,85,116)(H,86,117)(H,87,107)(H,88,109)(H,89,115)(H,90,110)(H,91,118)(H,92,120)(H,93,121)(H,94,104)(H,95,108)(H,96,113)(H,97,112)(H,98,111)(H,99,114)(H,100,119)(H,101,122)/t47-,49-,50-,51-,52-,53-,54+,55-,80+,81+,82+/m0/s1

InChI Key

QRFWFAARJSAUSK-KDYJJAFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	chgdtong@163.com	Jinan University	Guo-Dong Chen	2024-05-03	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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	-3.7	ChemAxon
pKa (Strongest Acidic)	11.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	621.42 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	449.35 m³·mol⁻¹	ChemAxon
Polarizability	183.69 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

Not Available

References

General References

Tang P, Huang D, Zheng KX, Hu D, Dai P, Li CH, Qin SY, Chen GD, Yao XS, Gao H: Thirteen new peptaibols with antimicrobial activities from Trichoderma sp. Chin J Nat Med. 2023 Nov;21(11):868-880. doi: 10.1016/S1875-5364(23)60499-6. [PubMed:38035942 ]

Showing NP-Card for Neoatroviridin I (NP0332203)

MOL for NP0332203 (Neoatroviridin I)

3D MOL for NP0332203 (Neoatroviridin I)

3D SDF for NP0332203 (Neoatroviridin I)

3D-SDF for NP0332203 (Neoatroviridin I)

PDB for NP0332203 (Neoatroviridin I)

3D PDB for NP0332203 (Neoatroviridin I)

SMILES for NP0332203 (Neoatroviridin I)

INCHI for NP0332203 (Neoatroviridin I)

Structure for NP0332203 (Neoatroviridin I)

3D Structure for NP0332203 (Neoatroviridin I)