NP-MRD: Showing NP-Card for Trichoguizaibol L (NP0333504)

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Record Information

Version

2.0

Created at

2024-06-25 10:56:22 UTC

Updated at

2024-09-03 04:22:43 UTC

NP-MRD ID

NP0333504

Natural Product DOI

https://doi.org/10.57994/2958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoguizaibol L

Description

Based on a literature review very few articles have been published on Trichoguizaibol L.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092313312D          

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M  END


  Mrv2104 03092313312D          

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M  END
> <DATABASE_ID>
NP0333504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)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/c1-29-80(26,98-61(111)50(35-37-56(84)106)91-71(121)81(27,30-2)101-72(122)82(28,31-3)97-59(109)46(11)85-57(107)45(10)86-65(115)74(14,15)93-48(13)104)70(120)92-52(40-43(6)7)63(113)95-75(16,17)66(116)87-47(12)58(108)94-77(20,21)69(119)100-79(24,25)73(123)102-38-32-33-54(102)64(114)88-51(39-42(4)5)62(112)96-78(22,23)68(118)99-76(18,19)67(117)90-49(34-36-55(83)105)60(110)89-53(41-103)44(8)9/h42-47,49-54,103H,29-41H2,1-28H3,(H2,83,105)(H2,84,106)(H,85,107)(H,86,115)(H,87,116)(H,88,114)(H,89,110)(H,90,117)(H,91,121)(H,92,120)(H,93,104)(H,94,108)(H,95,113)(H,96,112)(H,97,109)(H,98,111)(H,99,118)(H,100,119)(H,101,122)/t45-,46+,47-,49+,50-,51-,52-,53+,54+,80?,81?,82?/m1/s1

> <INCHI_KEY>
CZXHRTBCVFTOLE-USWHLXTFSA-N

> <FORMULA>
C82H144N20O21

> <MOLECULAR_WEIGHT>
1746.173

> <EXACT_MASS>
1745.081491737

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
267

> <JCHEM_AVERAGE_POLARIZABILITY>
185.94954788272653

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pentanediamide

> <JCHEM_LOGP>
-3.3903075709999935

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.804128168444526

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.424508104570531

> <JCHEM_POLAR_SURFACE_AREA>
621.4200000000003

> <JCHEM_REFRACTIVITY>
449.3783000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  O   UNK     0     -50.700  31.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -49.160  31.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -48.364  30.411   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -48.416  33.078   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -46.876  33.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -46.846  31.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -46.906  34.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -45.336  33.137   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -44.592  34.486   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -43.053  34.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -42.257  33.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -42.308  35.864   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -40.769  35.894   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -40.025  37.242   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -40.820  38.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -38.485  37.272   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0     -37.741  38.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -36.201  38.650   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -36.171  37.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -36.231  40.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -34.912  40.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -34.661  38.679   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -33.917  40.028   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -32.378  40.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -32.348  38.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -32.407  41.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -31.089  42.393   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -30.838  40.087   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -30.094  41.435   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -28.554  41.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -27.810  42.813   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -26.270  42.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.526  44.191   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -26.322  45.510   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0     -23.986  44.221   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -27.758  40.147   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -28.503  38.798   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -27.707  37.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -29.025  36.684   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.388  38.275   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -25.040  37.531   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -26.911  36.161   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -25.372  36.191   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -24.576  34.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -25.320  33.524   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -24.524  32.205   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0     -25.269  30.857   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -26.617  31.601   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -23.920  30.113   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -26.013  29.509   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0     -25.217  28.190   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0     -25.961  26.842   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -27.501  26.812   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.166  25.523   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0     -25.910  24.175   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0     -25.114  22.857   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.433  22.061   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -23.795  23.652   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -24.318  21.538   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0     -25.063  20.190   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0     -24.267  18.871   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -25.585  18.076   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -22.948  19.667   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -23.471  17.553   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0     -24.215  16.204   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0     -23.562  14.810   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -22.050  14.519   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0     -21.546  13.064   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0     -20.033  12.773   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -19.529  11.317   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0     -18.017  11.026   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0     -17.513   9.571   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -18.968   9.067   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -16.058  10.075   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -17.009   8.116   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0     -15.497   7.825   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0     -14.993   6.370   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -16.448   5.866   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -13.537   6.874   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0     -14.488   4.915   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0     -12.976   4.624   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0     -12.472   3.169   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -13.480   2.004   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -14.993   2.295   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -16.001   1.131   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0     -17.513   1.422   0.000  0.00  0.00           N+0
HETATM   87  O   UNK     0     -15.497  -0.324   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -10.960   2.877   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0     -10.456   1.422   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0      -8.944   1.131   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -8.439  -0.324   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -6.927  -0.615   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -9.448  -1.488   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -7.935   2.295   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      -6.423   2.004   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -9.952   4.042   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -15.497   3.751   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -18.017   6.952   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0     -20.537  10.153   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0     -19.025  13.937   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -19.529  15.392   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -21.042  15.683   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -18.521  16.556   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0     -21.918  16.053   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0     -24.686  13.757   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -26.035  14.502   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0     -25.744  16.014   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0     -21.932  17.582   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -22.779  21.568   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -23.626  25.553   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -27.552  29.479   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -26.860  33.494   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0     -23.036  34.902   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0     -22.292  36.250   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0     -23.088  37.569   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0     -20.752  36.280   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0     -27.655  34.813   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0     -26.219  40.176   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0     -30.042  38.769   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0     -33.866  37.361   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0     -37.689  35.953   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0     -43.104  37.182   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0     -44.541  31.819   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13  122                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17  121                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   22                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   18   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  113                                                  
CONECT   45   44   46  112                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51  111                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55  110                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60  109                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   65  108                                                  
CONECT   65   64   66  107                                                  
CONECT   66   65   67  105                                                  
CONECT   67   66   68  104                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70  100                                                  
CONECT   70   69   71   99                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74   75                                             
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   72   76   98                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79   80                                             
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   77   81   97                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   88                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   82   89   96                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   94                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94   90   95                                                       
CONECT   95   94                                                            
CONECT   96   88                                                            
CONECT   97   80                                                            
CONECT   98   75                                                            
CONECT   99   70                                                            
CONECT  100   69  101                                                       
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104   67                                                            
CONECT  105   66  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106   65                                                       
CONECT  108   64                                                            
CONECT  109   59                                                            
CONECT  110   54                                                            
CONECT  111   50                                                            
CONECT  112   45                                                            
CONECT  113   44  114                                                       
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114                                                            
CONECT  117   42                                                            
CONECT  118   36                                                            
CONECT  119   28                                                            
CONECT  120   22                                                            
CONECT  121   16                                                            
CONECT  122   12                                                            
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)-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)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/c1-29-80(26,98-61(111)50(35-37-56(84)106)91-71(121)81(27,30-2)101-72(122)82(28,31-3)97-59(109)46(11)85-57(107)45(10)86-65(115)74(14,15)93-48(13)104)70(120)92-52(40-43(6)7)63(113)95-75(16,17)66(116)87-47(12)58(108)94-77(20,21)69(119)100-79(24,25)73(123)102-38-32-33-54(102)64(114)88-51(39-42(4)5)62(112)96-78(22,23)68(118)99-76(18,19)67(117)90-49(34-36-55(83)105)60(110)89-53(41-103)44(8)9/h42-47,49-54,103H,29-41H2,1-28H3,(H2,83,105)(H2,84,106)(H,85,107)(H,86,115)(H,87,116)(H,88,114)(H,89,110)(H,90,117)(H,91,121)(H,92,120)(H,93,104)(H,94,108)(H,95,113)(H,96,112)(H,97,109)(H,98,111)(H,99,118)(H,100,119)(H,101,122)/t45-,46+,47-,49+,50-,51-,52-,53+,54+,80?,81?,82?/m1/s1

InChI Key

CZXHRTBCVFTOLE-USWHLXTFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	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
guizhouense		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	-3.4	ChemAxon
pKa (Strongest Acidic)	11.42	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	49	ChemAxon
Refractivity	449.38 m³·mol⁻¹	ChemAxon
Polarizability	185.95 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

Showing NP-Card for Trichoguizaibol L (NP0333504)

MOL for NP0333504 (Trichoguizaibol L)

3D MOL for NP0333504 (Trichoguizaibol L)

3D SDF for NP0333504 (Trichoguizaibol L)

3D-SDF for NP0333504 (Trichoguizaibol L)

PDB for NP0333504 (Trichoguizaibol L)

3D PDB for NP0333504 (Trichoguizaibol L)

SMILES for NP0333504 (Trichoguizaibol L)

INCHI for NP0333504 (Trichoguizaibol L)

Structure for NP0333504 (Trichoguizaibol L)

3D Structure for NP0333504 (Trichoguizaibol L)