NP-MRD: Showing NP-Card for Neoatroviridin C (NP0332212)

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Record Information

Version

2.0

Created at

2023-12-07 12:03:23 UTC

Updated at

2024-09-03 04:18:25 UTC

NP-MRD ID

NP0332212

Natural Product DOI

https://doi.org/10.57994/1388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoatroviridin C

Description

Neoatroviridin C was first documented in 2023 (PMID: 38035942). Based on a literature review very few articles have been published on Neoatroviridin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 12072312032D          

123123  0  0  1  0            999 V2000
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M  END


  Mrv2104 12072312032D          

123123  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0332212

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
OQACGHMNWFHRBW-VSDFSPEMSA-N

> <FORMULA>
C82H144N20O21

> <MOLECULAR_WEIGHT>
1746.173

> <EXACT_MASS>
1745.081491737

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
267

> <JCHEM_AVERAGE_POLARIZABILITY>
183.3552132329321

> <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-4-methylpentan-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-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide

> <JCHEM_LOGP>
-3.8623992453333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.793910673467927

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.41248997252424

> <JCHEM_POLAR_SURFACE_AREA>
621.4200000000003

> <JCHEM_REFRACTIVITY>
449.5048000000001

> <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-4-methylpentan-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-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}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       1.940 -53.353   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.736 -52.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.276 -52.064   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.992 -50.686   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.787 -49.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.106 -50.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.469 -48.572   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.583 -48.049   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.839 -46.701   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.635 -45.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.890 -44.034   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.686 -42.715   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.942 -41.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.402 -41.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.738 -40.048   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.994 -38.700   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.789 -37.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.329 -37.411   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.124 -36.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.380 -34.745   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.664 -36.123   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.045 -36.033   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.841 -34.715   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.097 -33.366   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.445 -32.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.748 -34.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.352 -32.018   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.148 -30.700   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.404 -29.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.864 -29.322   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.120 -27.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.420 -27.944   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.215 -29.262   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      -2.164 -26.595   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.200 -28.033   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.455 -26.684   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.251 -25.366   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.570 -26.161   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.933 -24.570   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.962 -23.031   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.047 -24.047   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       3.303 -22.699   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.098 -21.380   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.638 -21.410   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.434 -20.092   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.689 -18.743   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.973 -20.121   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.354 -20.032   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       4.150 -18.714   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.406 -17.365   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.754 -16.621   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.057 -18.109   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.662 -16.017   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       3.457 -14.698   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       2.713 -13.350   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.509 -12.032   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       2.765 -10.683   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       3.560  -9.365   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.879 -10.160   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.242  -8.569   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.271  -7.029   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.356  -8.046   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0       3.612  -6.698   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       4.407  -5.379   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.726  -6.175   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.089  -4.584   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.203  -4.061   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0       4.459  -2.712   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       2.931  -2.522   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.640  -1.010   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.988  -0.266   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.112  -1.318   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.624  -1.027   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0       7.129   0.428   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0       8.641   0.719   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.649  -0.445   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.161  -0.154   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      11.665   1.301   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      12.169  -1.318   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       9.145   2.174   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0      10.657   2.465   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0      11.161   3.921   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      12.616   3.417   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       9.706   4.425   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      11.665   5.376   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0      13.178   5.667   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0      13.682   7.122   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      15.137   6.618   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      12.226   7.626   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      14.186   8.577   0.000  0.00  0.00           C+0
HETATM   91  N   UNK     0      15.698   8.868   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      16.202  10.323   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      15.194  11.487   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      15.698  12.943   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      14.690  14.107   0.000  0.00  0.00           C+0
HETATM   96  N   UNK     0      13.178  13.816   0.000  0.00  0.00           N+0
HETATM   97  O   UNK     0      15.194  15.562   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      17.714  10.614   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0      18.218  12.070   0.000  0.00  0.00           N+0
HETATM  100  C   UNK     0      19.731  12.361   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      20.235  13.816   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      21.747  14.107   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      22.251  15.562   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      22.755  12.943   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      20.739  11.196   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      22.251  11.487   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      18.722   9.450   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      13.178   9.741   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      10.657   6.540   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       8.137   3.339   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       7.633  -2.191   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       6.743  -4.090   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0       5.895  -8.076   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0       5.048 -12.061   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       1.122 -15.987   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       1.814 -20.002   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0       5.586 -24.077   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       4.739 -28.062   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       0.813 -31.988   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       1.505 -36.004   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       5.277 -40.078   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       1.351 -44.004   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       5.123 -48.079   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   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28  119                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36  118                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   42  117                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49  116                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54  115                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57  114                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   62                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60                                                            
CONECT   62   58   63  113                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66   67                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   64   68  112                                                  
CONECT   68   67   69   72                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   68   73                                                  
CONECT   73   72   74  111                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   75   81  110                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   84   85                                             
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   82   86  109                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   89   90                                             
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   87   91  108                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   98                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95                                                            
CONECT   98   92   99  107                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  105                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105  100  106                                                       
CONECT  106  105                                                            
CONECT  107   98                                                            
CONECT  108   90                                                            
CONECT  109   85                                                            
CONECT  110   80                                                            
CONECT  111   73                                                            
CONECT  112   67                                                            
CONECT  113   62                                                            
CONECT  114   56                                                            
CONECT  115   53                                                            
CONECT  116   48                                                            
CONECT  117   41                                                            
CONECT  118   35                                                            
CONECT  119   27                                                            
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-4-methylpentan-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-{2-[(2S)-2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)acetamido]propanamido]-4-methylpentanamido]-2-methylpropanamido}pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

OQACGHMNWFHRBW-VSDFSPEMSA-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	-3.9	ChemAxon
pKa (Strongest Acidic)	11.41	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	449.5 m³·mol⁻¹	ChemAxon
Polarizability	183.36 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

Not Available

Showing NP-Card for Neoatroviridin C (NP0332212)

MOL for NP0332212 (Neoatroviridin C)

3D MOL for NP0332212 (Neoatroviridin C)

3D SDF for NP0332212 (Neoatroviridin C)

3D-SDF for NP0332212 (Neoatroviridin C)

PDB for NP0332212 (Neoatroviridin C)

3D PDB for NP0332212 (Neoatroviridin C)

SMILES for NP0332212 (Neoatroviridin C)

INCHI for NP0332212 (Neoatroviridin C)

Structure for NP0332212 (Neoatroviridin C)

3D Structure for NP0332212 (Neoatroviridin C)