NP-MRD: Showing NP-Card for mitradiversifoline (NP0042717)

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Record Information

Version

2.0

Created at

2021-06-21 00:18:32 UTC

Updated at

2021-06-30 00:17:57 UTC

NP-MRD ID

NP0042717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mitradiversifoline

Provided By

JEOL Database JEOL Logo

Description

Mitradiversifoline belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. mitradiversifoline is found in Mitragyna diversifolia. mitradiversifoline was first documented in 2013 (PMID: 24169379). Based on a literature review very few articles have been published on Mitradiversifoline.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102183D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102183D          

 59 62  0  0  0  0            999 V2000
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    6.1935    0.3316   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.8654    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    0.8051   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.2347    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.2916   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5665    1.7798   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    1.4262    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6118   -4.2485    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2207   -4.0512    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -3.8048    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
  5 10  1  0  0  0  0
 27 26  2  0  0  0  0
 23 21  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  2  0  0  0  0
 21  8  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  0  0  0  0
 13 17  1  0  0  0  0
  8 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
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 12  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  2  3  0  0  0
  7  6  1  0  0  0  0
 15 16  1  0  0  0  0
  8  9  1  6  0  0  0
 28 29  1  0  0  0  0
 24 31  1  0  0  0  0
 29 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 42  1  6  0  0  0
 31 28  2  0  0  0  0
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  5  6  1  0  0  0  0
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  3 35  1  1  0  0  0
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 27 56  1  0  0  0  0
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  1 33  1  0  0  0  0
 16 47  1  0  0  0  0
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 16 49  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1([H])C([H])([H])N2C([H])([H])C([H])([H])[C@]3(O[C@]2([H])C([H])([H])[C@]1([H])C(=C(\[H])OC([H])([H])[H])\C(=O)OC([H])([H])[H])C(=O)N([H])C1=C([H])C([H])=C([H])C(OC([H])([H])[H])=C31

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O6/c1-5-14-12-25-10-9-23(20-17(24-22(23)27)7-6-8-18(20)29-3)31-19(25)11-15(14)16(13-28-2)21(26)30-4/h5-8,13-15,19H,1,9-12H2,2-4H3,(H,24,27)/b16-13+/t14-,15-,19+,23+/m0/s1

> <INCHI_KEY>
WJALLKXSRQIWHF-ATOZLQQRSA-N

> <FORMULA>
C23H28N2O6

> <MOLECULAR_WEIGHT>
428.485

> <EXACT_MASS>
428.19473663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.82662633520674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-2-[(3R,7'R,8'S,9'aR)-7'-ethenyl-4-methoxy-2-oxo-1,2,4',6',7',8',9',9'a-octahydro-3'H-spiro[indole-3,2'-pyrido[2,1-b][1,3]oxazine]-8'-yl]-3-methoxyprop-2-enoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.0427764080000004

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.80603347336789

> <JCHEM_PKA_STRONGEST_BASIC>
6.448567539059292

> <JCHEM_POLAR_SURFACE_AREA>
86.33

> <JCHEM_REFRACTIVITY>
115.8153

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-2-[(3R,7'R,8'S,9'aR)-7'-ethenyl-4-methoxy-2-oxo-4',6',7',8',9',9'a-hexahydro-1H,3'H-spiro[indole-3,2'-pyrido[2,1-b][1,3]oxazine]-8'-yl]-3-methoxyprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
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   -2.3211    1.3770   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    0.1831   -1.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -0.8410   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -1.3982   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0217   -2.8483    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6911    1.2916   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2255   -0.0354   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8446   -2.6505   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4210   -0.9964   -6.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -2.7062   -6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -1.4156   -5.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -4.2485    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -5.5567    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.6089    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    0.6535   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196   -1.0595   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1884   -3.6285    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -4.7314    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -4.0512    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -3.8048    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
  5 10  1  0
 27 26  2  0
 23 21  1  0
 26 25  1  0
 25 24  2  0
 21  8  1  0
 12 13  1  0
  7  8  1  0
 13 17  1  0
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 17 19  1  0
 17 18  2  0
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  5  4  1  0
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 14 46  1  0
 11 12  1  0
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 12  3  1  0
  3  2  1  0
  3  4  1  0
  2  1  2  3
  7  6  1  0
 15 16  1  0
  8  9  1  6
 28 29  1  0
 24 31  1  0
 29 30  1  0
  9 10  1  0
 10 42  1  6
 31 28  2  0
 12 45  1  6
  5  6  1  0
 21 22  2  0
 23 53  1  0
  7 40  1  0
  7 41  1  0
  6 38  1  0
  6 39  1  0
 11 43  1  0
 11 44  1  0
  3 35  1  1
  4 36  1  0
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 27 56  1  0
 26 55  1  0
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  2 34  1  0
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  1 33  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.266  -0.160  -0.283  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.130   0.095  -0.945  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.799  -0.557  -0.628  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.776   0.518  -0.199  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.456  -0.065   0.092  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.462   0.972   0.567  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.819   0.358   0.883  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.328  -0.451  -0.308  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.348  -1.354  -0.796  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.098  -0.734  -1.085  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.831  -1.866  -1.542  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.244  -1.346  -1.843  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.155  -2.444  -2.368  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.492  -2.560  -3.665  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.007  -1.728  -4.641  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.834  -1.722  -5.802  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.795  -3.446  -1.474  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.823  -4.051  -1.746  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.070  -3.613  -0.343  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.617  -4.563   0.571  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.911   0.504  -1.418  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.321   1.377  -2.037  0.00  0.00           O+0
HETATM   23  N   UNK     0      -4.250   0.183  -1.596  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.639  -0.841  -0.751  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.899  -1.398  -0.659  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.088  -2.416   0.279  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.022  -2.848   1.086  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.752  -2.277   0.952  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.735  -2.675   1.769  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.143  -3.878   1.277  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.566  -1.255   0.038  0.00  0.00           C+0
HETATM   32  H   UNK     0       6.194   0.332  -0.560  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.302  -0.865   0.542  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.152   0.805  -1.770  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.927  -1.235   0.226  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.691   1.292  -0.975  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.157   1.014   0.704  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.567   1.780  -0.167  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.069   1.426   1.485  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.528   1.147   1.164  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.698  -0.286   1.763  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.226  -0.035  -1.922  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.404  -2.343  -2.435  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.845  -2.651  -0.775  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.123  -0.607  -2.649  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.152  -3.338  -4.034  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.421  -0.996  -6.509  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.836  -2.706  -6.282  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.856  -1.416  -5.552  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.612  -4.248   0.901  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.655  -5.557   0.114  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.961  -4.609   1.444  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.840   0.654  -2.266  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.720  -1.060  -1.281  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.067  -2.874   0.392  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.188  -3.628   1.824  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.809  -4.731   1.445  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.221  -4.051   1.839  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.884  -3.805   0.215  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    3    1   34                                                  
CONECT    3   12    2    4   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5   10    4    6                                                  
CONECT    6    7    5   38   39                                             
CONECT    7    8    6   40   41                                             
CONECT    8   21    7   31    9                                             
CONECT    9    8   10                                                       
CONECT   10    5   11    9   42                                             
CONECT   11   10   12   43   44                                             
CONECT   12   13   11    3   45                                             
CONECT   13   12   17   14                                                  
CONECT   14   13   46   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   47   48   49                                             
CONECT   17   13   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   50   51   52                                             
CONECT   21   23    8   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   53                                                  
CONECT   24   25   23   31                                                  
CONECT   25   26   24   54                                                  
CONECT   26   27   25   55                                                  
CONECT   27   28   26   56                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   57   58   59                                             
CONECT   31    8   24   28                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
    5.2660   -0.1602   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0947   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7758    0.5178   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.0651    0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    0.9716    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.3583    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281   -0.4512   -0.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3484   -1.3544   -0.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982   -0.7340   -1.0849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8310   -1.8660   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438   -1.3463   -1.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1554   -2.4444   -2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -2.5599   -3.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9108    0.5036   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211    1.3770   -2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    0.1831   -1.5963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389   -0.8410   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -1.3982   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -2.4156    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0217   -2.8483    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -2.2773    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -2.6754    1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -3.8779    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2554    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    0.3316   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -0.8654    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    0.8051   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -1.2347    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.2916   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    1.0140    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    1.7798   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    1.4262    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5279    1.1471    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -0.2863    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -0.0354   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -2.3427   -2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446   -2.6505   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230   -0.6065   -2.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525   -3.3382   -4.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.9964   -6.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -2.7062   -6.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -1.4156   -5.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -4.2485    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -5.5567    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -4.6089    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    0.6535   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196   -1.0595   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671   -2.8742    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884   -3.6285    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087   -4.7314    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -4.0512    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843   -3.8048    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
  5 10  1  0
 27 26  2  0
 23 21  1  0
 26 25  1  0
 25 24  2  0
 21  8  1  0
 12 13  1  0
  7  8  1  0
 13 17  1  0
  8 31  1  0
 17 19  1  0
 17 18  2  0
 24 23  1  0
 19 20  1  0
  5  4  1  0
 13 14  2  0
 10 11  1  0
 14 46  1  0
 11 12  1  0
 14 15  1  0
 12  3  1  0
  3  2  1  0
  3  4  1  0
  2  1  2  3
  7  6  1  0
 15 16  1  0
  8  9  1  6
 28 29  1  0
 24 31  1  0
 29 30  1  0
  9 10  1  0
 10 42  1  6
 31 28  2  0
 12 45  1  6
  5  6  1  0
 21 22  2  0
 23 53  1  0
  7 40  1  0
  7 41  1  0
  6 38  1  0
  6 39  1  0
 11 43  1  0
 11 44  1  0
  3 35  1  1
  4 36  1  0
  4 37  1  0
 27 56  1  0
 26 55  1  0
 25 54  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
  2 34  1  0
  1 32  1  0
  1 33  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈N₂O₆

Average Mass

428.4850 Da

Monoisotopic Mass

428.19474 Da

IUPAC Name

methyl (2E)-2-[(3R,7'R,8'S,9'aR)-7'-ethenyl-4-methoxy-2-oxo-1,2,4',6',7',8',9',9'a-octahydro-3'H-spiro[indole-3,2'-pyrido[2,1-b][1,3]oxazine]-8'-yl]-3-methoxyprop-2-enoate

Traditional Name

methyl (2E)-2-[(3R,7'R,8'S,9'aR)-7'-ethenyl-4-methoxy-2-oxo-4',6',7',8',9',9'a-hexahydro-1H,3'H-spiro[indole-3,2'-pyrido[2,1-b][1,3]oxazine]-8'-yl]-3-methoxyprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1([H])C([H])([H])N2C([H])([H])C([H])([H])[C@]3(O[C@]2([H])C([H])([H])[C@]1([H])C(=C(\[H])OC([H])([H])[H])\C(=O)OC([H])([H])[H])C(=O)N([H])C1=C([H])C([H])=C([H])C(OC([H])([H])[H])=C31

InChI Identifier

InChI=1S/C23H28N2O6/c1-5-14-12-25-10-9-23(20-17(24-22(23)27)7-6-8-18(20)29-3)31-19(25)11-15(14)16(13-28-2)21(26)30-4/h5-8,13-15,19H,1,9-12H2,2-4H3,(H,24,27)/b16-13+/t14-,15-,19+,23+/m0/s1

InChI Key

WJALLKXSRQIWHF-ATOZLQQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mitragyna diversifolia	JEOL database	Cao, X.-F., et. al, Phytochem. 96, 389 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Anisole
Alkyl aryl ether
1,3-oxazinane
Oxazinane
Piperidine
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic carboximidic acid
Vinylogous ester
Carboxylic acid ester
Hemiaminal
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.13	ALOGPS
logP	2.04	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.81	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.82 m³·mol⁻¹	ChemAxon
Polarizability	45.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

102497651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao XF, Wang JS, Wang XB, Luo J, Wang HY, Kong LY: Monoterpene indole alkaloids from the stem bark of Mitragyna diversifolia and their acetylcholine esterase inhibitory effects. Phytochemistry. 2013 Dec;96:389-96. doi: 10.1016/j.phytochem.2013.10.002. Epub 2013 Oct 26. [PubMed:24169379 ]
Cao, X.-F., et al. (2013). Cao, X.-F., et. al, Phytochem. 96, 389 (2013). Phytochem..

Showing NP-Card for mitradiversifoline (NP0042717)

MOL for NP0042717 (mitradiversifoline)

3D MOL for NP0042717 (mitradiversifoline)

3D SDF for NP0042717 (mitradiversifoline)

3D-SDF for NP0042717 (mitradiversifoline)

PDB for NP0042717 (mitradiversifoline)

3D PDB for NP0042717 (mitradiversifoline)

SMILES for NP0042717 (mitradiversifoline)

INCHI for NP0042717 (mitradiversifoline)

Structure for NP0042717 (mitradiversifoline)

3D Structure for NP0042717 (mitradiversifoline)