NP-MRD: Showing NP-Card for Triptersinine P (NP0086073)

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Record Information

Version

2.0

Created at

2022-04-29 06:27:00 UTC

Updated at

2022-04-29 06:27:00 UTC

NP-MRD ID

NP0086073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triptersinine P

Description

Triptersinine P is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbut-2-enoyl)oxy]-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-8-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208272D          

 50 54  0  0  1  0            999 V2000
   -1.6996    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -0.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0229   -0.2842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2030   -1.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1478   -1.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -2.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -3.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 42 47  2  0  0  0  0
 37 48  1  6  0  0  0
 37 49  1  1  0  0  0
 36 50  1  1  0  0  0
  2 50  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292208272D          

 50 54  0  0  1  0            999 V2000
   -1.6996    0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -0.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0229   -0.2842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2030   -1.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -1.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1478   -1.7361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -2.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9582   -2.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -3.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544   -4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -4.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6870   -2.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193   -3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -3.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -5.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -4.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -3.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -3.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -0.6644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8619   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355   -0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.1161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1715    0.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0025    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.7378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6668   -1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -2.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    1.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    0.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 22 29  2  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 42 47  2  0  0  0  0
 37 48  1  6  0  0  0
 37 49  1  1  0  0  0
 36 50  1  1  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(=O)C2=CN=CC=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@]13COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N2O12/c1-8-20(2)30(41)47-25-13-14-34(7,44)36-28(46-22(4)40)26(33(5,6)50-36)27(48-31(42)23-11-9-15-37-17-23)29(35(25,36)19-45-21(3)39)49-32(43)24-12-10-16-38-18-24/h8-12,15-18,25-29,44H,13-14,19H2,1-7H3/b20-8+/t25-,26+,27+,28+,29+,34-,35-,36-/m0/s1

> <INCHI_KEY>
GVQRXJXXKARUDN-JJDMWNSCSA-N

> <FORMULA>
C36H42N2O12

> <MOLECULAR_WEIGHT>
694.734

> <EXACT_MASS>
694.2737748

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.21555438227546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.8613097733333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.75449435856098

> <JCHEM_PKA_STRONGEST_BASIC>
3.5409237169395853

> <JCHEM_POLAR_SURFACE_AREA>
186.73999999999998

> <JCHEM_REFRACTIVITY>
172.58520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -3.173   0.707   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.548   0.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.274   1.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.189  -1.162   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.043  -0.531   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.379  -1.904   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.386  -2.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.917  -3.896   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.952  -1.708   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.430  -2.591   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.143  -3.241   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.758  -3.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.986  -5.260   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.522  -5.372   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -6.193  -6.758   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.328  -8.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.792  -7.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.121  -6.535   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.241  -2.980   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.165  -2.664   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.282  -4.271   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.783  -5.741   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.530  -7.111   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.950  -8.538   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.895  -9.753   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.420  -9.543   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.001  -8.117   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.056  -6.901   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.214  -6.912   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.941  -1.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.476  -2.296   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.920  -1.194   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.190   0.584   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.449   0.518   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.497   1.635   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.172   0.217   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.187   1.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.738   1.299   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.378  -0.111   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.493  -1.377   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.978  -2.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.627  -3.301   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.612  -4.638   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.644  -6.222   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.170  -5.005   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.614  -6.479   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.201  -2.755   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.518   3.187   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.163   2.761   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.149   1.253   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   50                                             
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   12                                                            
CONECT   20   10   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   22                                                            
CONECT   30   20   31   36   40                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30    5   37   50                                             
CONECT   37   36   38   48   49                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   30   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   37                                                            
CONECT   49   37                                                            
CONECT   50   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(Acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-[(2-methylbut-2-enoyl)oxy]-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0,]dodecan-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₂N₂O₁₂

Average Mass

694.7340 Da

Monoisotopic Mass

694.27377 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-2-methylbut-2-enoyl]oxy}-7-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(=O)C2=CN=CC=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@]13COC(C)=O

InChI Identifier

InChI=1S/C36H42N2O12/c1-8-20(2)30(41)47-25-13-14-34(7,44)36-28(46-22(4)40)26(33(5,6)50-36)27(48-31(42)23-11-9-15-37-17-23)29(35(25,36)19-45-21(3)39)49-32(43)24-12-10-16-38-18-24/h8-12,15-18,25-29,44H,13-14,19H2,1-7H3/b20-8+/t25-,26+,27+,28+,29+,34-,35-,36-/m0/s1

InChI Key

GVQRXJXXKARUDN-JJDMWNSCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tripterygium wilfordii	Plant	KNApSAcK

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	3.22	ALOGPS
logP	2.86	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	186.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	172.59 m³·mol⁻¹	ChemAxon
Polarizability	70.22 Å³	ChemAxon
Number of Rings	5	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

C00056209

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

163184010

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Triptersinine P (NP0086073)

MOL for NP0086073 (Triptersinine P)

3D MOL for NP0086073 (Triptersinine P)

3D SDF for NP0086073 (Triptersinine P)

3D-SDF for NP0086073 (Triptersinine P)

PDB for NP0086073 (Triptersinine P)

3D PDB for NP0086073 (Triptersinine P)

SMILES for NP0086073 (Triptersinine P)

INCHI for NP0086073 (Triptersinine P)

Structure for NP0086073 (Triptersinine P)

3D Structure for NP0086073 (Triptersinine P)