NP-MRD: Showing NP-Card for Eudistomin X (NP0026374)

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Record Information

Version

2.0

Created at

2021-06-19 18:15:58 UTC

Updated at

2021-06-29 23:51:52 UTC

NP-MRD ID

NP0026374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eudistomin X

Provided By

JEOL Database JEOL Logo

Description

Eudistomin X is found in Eudistoma sp. Eudistomin X was first documented in 2003 (Schupp, P., et al.). Based on a literature review very few articles have been published on 1-[(1S)-1-(dimethylamino)-2-phenylethyl]-9H-pyrido[3,4-b]indol-6-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120153D          

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M  END

     RDKit          3D

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  Mrv1652306192120153D          

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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2N([H])C3=C(N=C([H])C([H])=C3C2=C1[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O/c1-24(2)19(12-14-6-4-3-5-7-14)21-20-16(10-11-22-21)17-13-15(25)8-9-18(17)23-20/h3-11,13,19,23,25H,12H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
RHWHMFSBROSYKE-IBGZPJMESA-N

> <FORMULA>
C21H21N3O

> <MOLECULAR_WEIGHT>
331.419

> <EXACT_MASS>
331.168462308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53569514043275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S)-1-(dimethylamino)-2-phenylethyl]-9H-pyrido[3,4-b]indol-6-ol

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.3681076796808473

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.650111946437772

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.587816804900893

> <JCHEM_PKA_STRONGEST_BASIC>
8.896371484405314

> <JCHEM_POLAR_SURFACE_AREA>
52.150000000000006

> <JCHEM_REFRACTIVITY>
100.42960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S)-1-(dimethylamino)-2-phenylethyl]-9H-pyrido[3,4-b]indol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.4670   -0.8728    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.8802    1.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -3.2028    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -1.7089    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -2.7461   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -2.7214   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -2.0550   -2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.9957   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -2.6110   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -3.2875   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -3.3436   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.3003   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.2439   -0.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    1.4770   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.2740   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.7440   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    0.4755   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.1934   -0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    1.2264   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.3525   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    2.5363   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    3.5408   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    4.7028   -2.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.4050   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.2194   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.9165    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -1.0289    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.1447    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -4.0156    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -3.3691    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -3.3070    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.8688    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -3.7651   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -2.6006   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -1.5554   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.4620   -4.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -2.5636   -3.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -3.7734   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -3.8758   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.8278   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    3.2546   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -0.6754   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.5606   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    2.6525   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    4.6611   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    4.2020   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 21 20  1  0
 14 15  1  0
 15 16  2  0
 20 19  2  0
 12  4  1  0
 19 18  1  0
  4  5  1  0
 18 17  1  0
  5  6  1  0
 16 25  1  0
  6  7  2  0
 22 21  2  0
  7  8  1  0
 25 24  2  0
  8  9  2  0
 16 17  1  0
  9 10  1  0
 24 22  1  0
 10 11  2  0
 11  6  1  0
 17 12  2  0
 22 23  1  0
 25 19  1  0
  4  2  1  0
 12 13  1  0
  2  1  1  0
  2  3  1  0
 21 44  1  0
 20 43  1  0
 24 46  1  0
 18 42  1  0
 14 40  1  0
 15 41  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 23 45  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.467  -0.873   2.510  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.213  -1.880   1.460  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.369  -3.203   2.086  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.180  -1.709   0.319  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.044  -2.746  -0.842  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.763  -2.721  -1.652  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.727  -2.055  -2.887  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.453  -1.996  -3.631  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.608  -2.611  -3.156  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.584  -3.288  -1.939  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.405  -3.344  -1.192  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.209  -0.300  -0.284  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.434   0.244  -0.559  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.518   1.477  -1.105  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.434   2.274  -1.432  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.165   1.744  -1.168  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.083   0.476  -0.601  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.256   0.193  -0.442  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.038   1.226  -0.897  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.432   1.353  -0.939  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.960   2.536  -1.464  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.115   3.541  -1.923  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.615   4.703  -2.438  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.727   3.405  -1.880  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.173   2.219  -1.356  0.00  0.00           C+0
HETATM   26  H   UNK     0       2.497  -0.917   2.884  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.790  -1.029   3.358  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.268   0.145   2.162  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.115  -4.016   1.403  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.389  -3.369   2.453  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.681  -3.307   2.934  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.186  -1.869   0.738  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.191  -3.765  -0.463  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.887  -2.601  -1.534  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.616  -1.555  -3.268  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.469  -1.462  -4.577  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.526  -2.564  -3.736  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.483  -3.773  -1.570  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.412  -3.876  -0.246  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.531   1.828  -1.284  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.567   3.255  -1.871  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.599  -0.675  -0.054  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.081   0.561  -0.580  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.039   2.652  -1.505  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.585   4.661  -2.406  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.089   4.202  -2.247  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   29   30   31                                             
CONECT    4   12    5    2   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10    6   39                                                  
CONECT   12    4   17   13                                                  
CONECT   13   14   12                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   25   17                                                  
CONECT   17   18   16   12                                                  
CONECT   18   19   17   42                                                  
CONECT   19   20   18   25                                                  
CONECT   20   21   19   43                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   45                                                       
CONECT   24   25   22   46                                                  
CONECT   25   16   24   19                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    1.4670   -0.8728    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.8802    1.4604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -3.2028    2.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -1.7089    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -2.7461   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -2.7214   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -2.0550   -2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.9957   -3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -2.6110   -3.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -3.2875   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -3.3436   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.3003   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    0.2439   -0.5587 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    1.4770   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.2740   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    1.7440   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    0.4755   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.1934   -0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    1.2264   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.3525   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    2.5363   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    3.5408   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    4.7028   -2.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.4050   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    2.2194   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968   -0.9165    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -1.0289    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.1447    2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -4.0156    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891   -3.3691    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -3.3070    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -1.8688    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -3.7651   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -2.6006   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -1.5554   -3.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.4620   -4.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -2.5636   -3.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -3.7734   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -3.8758   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.8278   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669    3.2546   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -0.6754   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    0.5606   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    2.6525   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    4.6611   -2.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    4.2020   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 21 20  1  0
 14 15  1  0
 15 16  2  0
 20 19  2  0
 12  4  1  0
 19 18  1  0
  4  5  1  0
 18 17  1  0
  5  6  1  0
 16 25  1  0
  6  7  2  0
 22 21  2  0
  7  8  1  0
 25 24  2  0
  8  9  2  0
 16 17  1  0
  9 10  1  0
 24 22  1  0
 10 11  2  0
 11  6  1  0
 17 12  2  0
 22 23  1  0
 25 19  1  0
  4  2  1  0
 12 13  1  0
  2  1  1  0
  2  3  1  0
 21 44  1  0
 20 43  1  0
 24 46  1  0
 18 42  1  0
 14 40  1  0
 15 41  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 23 45  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁N₃O

Average Mass

331.4190 Da

Monoisotopic Mass

331.16846 Da

IUPAC Name

1-[(1S)-1-(dimethylamino)-2-phenylethyl]-9H-pyrido[3,4-b]indol-6-ol

Traditional Name

1-[(1S)-1-(dimethylamino)-2-phenylethyl]-9H-pyrido[3,4-b]indol-6-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2N([H])C3=C(N=C([H])C([H])=C3C2=C1[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C21H21N3O/c1-24(2)19(12-14-6-4-3-5-7-14)21-20-16(10-11-22-21)17-13-15(25)8-9-18(17)23-20/h3-11,13,19,23,25H,12H2,1-2H3/t19-/m0/s1

InChI Key

RHWHMFSBROSYKE-IBGZPJMESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Eudistoma sp.	JEOL database	Schupp, P., et al, J. Nat. Prod. 66, 272 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Amphetamine or derivatives
Hydroxyindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen 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	3.83	ALOGPS
logP	3.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.43 m³·mol⁻¹	ChemAxon
Polarizability	36.54 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	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

51357791

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schupp, P., et al. (2003). Schupp, P., et al, J. Nat. Prod. 66, 272 (2003). J. Nat. Prod..

Showing NP-Card for Eudistomin X (NP0026374)

MOL for NP0026374 (Eudistomin X)

3D MOL for NP0026374 (Eudistomin X)

3D SDF for NP0026374 (Eudistomin X)

3D-SDF for NP0026374 (Eudistomin X)

PDB for NP0026374 (Eudistomin X)

3D PDB for NP0026374 (Eudistomin X)

SMILES for NP0026374 (Eudistomin X)

INCHI for NP0026374 (Eudistomin X)

Structure for NP0026374 (Eudistomin X)

3D Structure for NP0026374 (Eudistomin X)