NP-MRD: Showing NP-Card for Amaronitidin (NP0025719)

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Record Information

Version

1.0

Created at

2021-06-19 17:46:14 UTC

Updated at

2021-06-29 23:50:50 UTC

NP-MRD ID

NP0025719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amaronitidin

Provided By

JEOL Database JEOL Logo

Description

Amaronitidin is found in Hercampuri (Gentianella nitida). It was first documented in 2001 (Kawahara, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119463D          

 70 74  0  0  0  0            999 V2000
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   -0.7098    0.8147    4.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4840    1.9937    6.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    2.5834    5.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    3.6137    5.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.9251    3.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.4196    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9342   -0.9599   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5649    2.0467   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5864    1.5952   -4.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    3.2000   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    3.5336   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    2.3034   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 29  2  0  0  0  0
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  2  1  2  3  0  0  0
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M  END
> <DATABASE_ID>
NP0025719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1[H])C1=C(C(=O)O[C@]2([H])[C@@]([H])(O[C@]3([H])OC([H])=C4C(=O)OC([H])([H])C([H])=C4[C@@]3([H])C([H])=C([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(O[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H28O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-6,8-10,12,16,21,23-25,28-35H,1,7,11H2/t16-,21+,23+,24-,25+,28+,29-/m1/s1

> <INCHI_KEY>
URCMCCJTOUPVTF-KABNBQLTSA-N

> <FORMULA>
C29H28O13

> <MOLECULAR_WEIGHT>
584.53

> <EXACT_MASS>
584.152990962

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.972179806328576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(3S,4R)-4-ethenyl-8-oxo-3H,4H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.5029624939999993

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.439353926028275

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.297589895294342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981085410302944

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
143.04489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(3S,4R)-4-ethenyl-8-oxo-3H,4H,6H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -3.8618    0.4008    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926    1.0401    2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.3467    2.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7098    0.8147    4.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    0.2594    5.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    0.7607    6.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    1.9937    6.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    2.5834    5.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    3.6137    5.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.9251    3.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.4196    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.9259    1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.5837    1.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6308   -0.4115    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -0.4084    0.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7840   -0.7629    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4170   -1.8551   -1.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3494   -1.8781   -2.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7359   -2.7926   -2.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -1.4267   -0.6370 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3058    2.6451   -3.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    2.8278   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    3.6844   -1.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4622   -2.8387   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -2.4882   -2.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -0.7874   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -3.0255   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.3752   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198   -3.3975   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.6051   -2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5649    2.0467   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.3070   -4.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    1.5952   -4.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    3.2000   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    3.5336   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    2.3034   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
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 24 22  1  0
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  7  6  1  0
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 10  4  1  0
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  8  9  2  0
 28 35  2  0
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 30 62  1  0
 33 64  1  0
 41 69  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      -3.862   0.401   2.380  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.693   1.040   2.521  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.358   0.347   2.735  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.710   0.815   4.021  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.910   0.259   5.221  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.245   0.761   6.457  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.484   1.994   6.303  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.755   2.583   5.116  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.418   3.614   5.054  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.201   1.925   3.909  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.535   2.420   2.706  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.131   1.926   1.488  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.401   0.584   1.532  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.631  -0.412   1.560  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.481  -0.408   0.410  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.784  -0.763   0.876  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.759  -0.759  -0.179  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.131  -0.988   0.461  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.382   0.033   1.430  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.417  -1.855  -1.184  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.349  -1.878  -2.266  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.007  -1.643  -1.747  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.736  -2.793  -2.574  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.962  -1.427  -0.637  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.255  -0.866  -1.201  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.093  -1.672  -1.879  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.925  -2.869  -2.066  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.321  -0.952  -2.296  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.530  -1.669  -2.256  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.611  -2.992  -1.907  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.735  -1.048  -2.570  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.737   0.285  -2.954  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.937   0.856  -3.258  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.550   1.008  -3.036  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.319   0.402  -2.715  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.092   1.200  -2.864  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.249   1.018  -3.972  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.940   1.742  -4.089  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.306   2.645  -3.093  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.477   2.828  -1.995  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.891   3.684  -1.019  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.727   2.137  -1.884  0.00  0.00           C+0
HETATM   43  H   UNK     0      -3.935  -0.682   2.413  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.784   0.956   2.231  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.685   2.129   2.480  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.530  -0.737   2.811  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.578  -0.591   5.330  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.451   0.008   6.841  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.003   0.937   7.227  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.164   3.293   2.569  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.984   0.451   0.618  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.532   0.599  -0.020  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.765   0.232  -0.653  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.934  -0.960  -0.280  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.167  -1.948   0.987  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.578   0.073   1.983  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.462  -2.839  -0.698  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.960  -2.488  -2.926  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.002  -0.787  -2.432  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.787  -3.026  -2.504  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.715  -2.375  -0.143  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.720  -3.397  -1.951  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.667  -1.605  -2.524  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.796   1.774  -3.544  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.565   2.047  -3.359  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.511   0.307  -4.754  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.586   1.595  -4.951  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.237   3.200  -3.170  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.362   3.534  -0.216  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.374   2.303  -1.028  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3    1   45                                                  
CONECT    3    4   13    2   46                                             
CONECT    4    5   10    3                                                  
CONECT    5    6    4   47                                                  
CONECT    6    7    5   48   49                                             
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12   50                                                  
CONECT   12   13   11                                                       
CONECT   13    3   12   14   51                                             
CONECT   14   15   13                                                       
CONECT   15   16   24   14   52                                             
CONECT   16   17   15                                                       
CONECT   17   16   18   20   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   56                                                       
CONECT   20   22   17   21   57                                             
CONECT   21   20   58                                                       
CONECT   22   24   20   23   59                                             
CONECT   23   22   60                                                       
CONECT   24   15   22   25   61                                             
CONECT   25   26   24                                                       
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   62                                                       
CONECT   31   29   32   63                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32   64                                                       
CONECT   34   35   32   65                                                  
CONECT   35   36   34   28                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   66                                                  
CONECT   38   37   39   67                                                  
CONECT   39   38   40   68                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40   69                                                       
CONECT   42   40   36   70                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
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   -2.6926    1.0401    2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    0.3467    2.7353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7098    0.8147    4.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    0.2594    5.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7554    2.5834    5.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    3.6137    5.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.9251    3.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.4196    2.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.9259    1.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    0.5837    1.5320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6308   -0.4115    1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -0.4084    0.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7840   -0.7629    0.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₈O₁₃

Average Mass

584.5300 Da

Monoisotopic Mass

584.15299 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-{[(3S,4R)-4-ethenyl-8-oxo-3H,4H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate

Traditional Name

(2R,3S,4R,5R,6S)-2-{[(3S,4R)-4-ethenyl-8-oxo-3H,4H,6H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C([H])=C1[H])C1=C(C(=O)O[C@]2([H])[C@@]([H])(O[C@]3([H])OC([H])=C4C(=O)OC([H])([H])C([H])=C4[C@@]3([H])C([H])=C([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(O[H])=C([H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C29H28O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-6,8-10,12,16,21,23-25,28-35H,1,7,11H2/t16-,21+,23+,24-,25+,28+,29-/m1/s1

InChI Key

URCMCCJTOUPVTF-KABNBQLTSA-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
Hercampuri (Gentianella nitida)	JEOL database	Kawahara, N., et al, Chem. Pharm. Bull. 49, 771 (2001)

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	2.08	ALOGPS
logP	2.5	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	5.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.04 m³·mol⁻¹	ChemAxon
Polarizability	55.97 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

Not Available

References

General References

Kawahara, N., et al. (2001). Kawahara, N., et al, Chem. Pharm. Bull. 49, 771 (2001). Chem. Pharm. Bull..

Showing NP-Card for Amaronitidin (NP0025719)

MOL for NP0025719 (Amaronitidin)

3D MOL for NP0025719 (Amaronitidin)

3D SDF for NP0025719 (Amaronitidin)

3D-SDF for NP0025719 (Amaronitidin)

PDB for NP0025719 (Amaronitidin)

3D PDB for NP0025719 (Amaronitidin)

SMILES for NP0025719 (Amaronitidin)

INCHI for NP0025719 (Amaronitidin)

Structure for NP0025719 (Amaronitidin)

3D Structure for NP0025719 (Amaronitidin)