NP-MRD: Showing NP-Card for Triptersinine Q (NP0086074)

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Record Information

Version

2.0

Created at

2022-04-29 06:27:03 UTC

Updated at

2022-04-29 06:27:03 UTC

NP-MRD ID

NP0086074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triptersinine Q

Description

Triptersinine Q 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]-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-8-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208272D          

 49 53  0  0  1  0            999 V2000
   -1.6891    0.3366    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
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    0.0229   -0.2842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1895   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -0.9407    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
   -1.1361   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  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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 35 47  1  6  0  0  0
 35 48  1  1  0  0  0
 34 49  1  1  0  0  0
  2 49  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292208272D          

 49 53  0  0  1  0            999 V2000
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    0.0229   -0.2842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1895   -1.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -0.9407    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
   -1.1361   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -2.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -3.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -1.5611    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
    0.6234   -2.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -3.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -4.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944   -4.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -4.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424   -5.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -4.0336    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
    1.9070   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.7426    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
    2.5362   -1.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2323   -3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -1.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    1.6927    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  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 40 46  2  0  0  0  0
 35 47  1  6  0  0  0
 35 48  1  1  0  0  0
 34 49  1  1  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)C2=CN=CC=C2)[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)C2=COC=C2)[C@@]13COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H41NO13/c1-8-19(2)29(39)48-28-26(47-30(40)22-10-9-14-36-16-22)25-27(45-21(4)38)35(49-32(25,5)6)33(7,42)13-11-24(34(28,35)18-44-20(3)37)46-31(41)23-12-15-43-17-23/h8-10,12,14-17,24-28,42H,11,13,18H2,1-7H3/b19-8+/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1

> <INCHI_KEY>
JWCWXUUGSIRKDT-ALUJAXROSA-N

> <FORMULA>
C35H41NO13

> <MOLECULAR_WEIGHT>
683.707

> <EXACT_MASS>
683.257790384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.6613396408519

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.2192277206666686

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494356903752

> <JCHEM_PKA_STRONGEST_BASIC>
3.2399620515133516

> <JCHEM_POLAR_SURFACE_AREA>
186.99

> <JCHEM_REFRACTIVITY>
167.25549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-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      -3.153   0.628   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      -2.278   1.885   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       0.354  -1.939   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.409  -2.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.869  -3.921   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.953  -1.756   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      -2.121  -3.384   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.773  -3.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.975  -5.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.511  -5.367   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -6.189  -6.750   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.331  -8.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.795  -7.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.116  -6.542   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.212  -2.914   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       1.164  -4.481   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.163  -6.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.686  -7.864   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.976  -8.786   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.936  -9.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.759 -10.593   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.153  -7.529   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.941  -1.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.560  -2.283   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.045  -1.229   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.236   0.556   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.492   0.494   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.743   1.386   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.172   0.217   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.187   1.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.738   1.299   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.378  -0.111   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.493  -1.377   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.734  -2.655   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.278  -3.383   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.368  -4.992   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.756  -5.660   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.549  -7.187   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.034  -7.461   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.304  -6.105   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.924  -3.110   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.192   2.835   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.621   3.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.149   1.253   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   49                                             
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6   34                                                  
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   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   20   29   34   38                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28    5   35   49                                             
CONECT   35   34   36   47   48                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   28   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   40                                                            
CONECT   47   35                                                            
CONECT   48   35                                                            
CONECT   49   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₄₁NO₁₃

Average Mass

683.7070 Da

Monoisotopic Mass

683.25779 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-7-{[(2E)-2-methylbut-2-enoyl]oxy}-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]1[C@H](OC(=O)C2=CN=CC=C2)[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)C2=COC=C2)[C@@]13COC(C)=O

InChI Identifier

InChI=1S/C35H41NO13/c1-8-19(2)29(39)48-28-26(47-30(40)22-10-9-14-36-16-22)25-27(45-21(4)38)35(49-32(25,5)6)33(7,42)13-11-24(34(28,35)18-44-20(3)37)46-31(41)23-12-15-43-17-23/h8-10,12,14-17,24-28,42H,11,13,18H2,1-7H3/b19-8+/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1

InChI Key

JWCWXUUGSIRKDT-ALUJAXROSA-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	3.13	ALOGPS
logP	3.22	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	186.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	167.26 m³·mol⁻¹	ChemAxon
Polarizability	68.66 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

C00056210

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

163184009

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Triptersinine Q (NP0086074)

MOL for NP0086074 (Triptersinine Q)

3D MOL for NP0086074 (Triptersinine Q)

3D SDF for NP0086074 (Triptersinine Q)

3D-SDF for NP0086074 (Triptersinine Q)

PDB for NP0086074 (Triptersinine Q)

3D PDB for NP0086074 (Triptersinine Q)

SMILES for NP0086074 (Triptersinine Q)

INCHI for NP0086074 (Triptersinine Q)

Structure for NP0086074 (Triptersinine Q)

3D Structure for NP0086074 (Triptersinine Q)