NP-MRD: Showing NP-Card for heimidine (NP0037208)

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Record Information

Version

2.0

Created at

2021-06-20 20:11:05 UTC

Updated at

2021-06-30 00:09:16 UTC

NP-MRD ID

NP0037208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heimidine

Provided By

JEOL Database JEOL Logo

Description

heimidine is found in Heimia salicifolia. heimidine was first documented in 2008 (Rumalla, C. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122113D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122113D          

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  5  6  1  0  0  0  0
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  2  1  1  0  0  0  0
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 11  6  1  0  0  0  0
 24 25  1  0  0  0  0
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  6  7  2  0  0  0  0
 32 30  2  0  0  0  0
 17 18  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  3  2  0  0  0  0
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 26 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@]([H])(N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]3([H])C1([H])[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C21

> <INCHI_IDENTIFIER>
InChI=1S/C26H31NO6/c1-31-24-12-18-19(13-25(24)32-2)21-11-17(10-16-5-3-4-8-27(16)21)33-26(30)14-23(29)15-6-7-22(28)20(18)9-15/h6-7,9,12-13,16-17,21,23,28-29H,3-5,8,10-11,14H2,1-2H3/t16-,17+,21+,23+/m1/s1

> <INCHI_KEY>
AZYBQXPITOLDBL-ISFWSWAHSA-N

> <FORMULA>
C26H31NO6

> <MOLECULAR_WEIGHT>
453.535

> <EXACT_MASS>
453.215137722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36040744385012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,13S,17S,19R)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1^{8,12}.0^{2,7}.0^{19,24}]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.752713869353729

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.326877950833829

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.133751864297658

> <JCHEM_PKA_STRONGEST_BASIC>
7.483642346351926

> <JCHEM_POLAR_SURFACE_AREA>
88.46000000000001

> <JCHEM_REFRACTIVITY>
123.62879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S,17S,19R)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1^{8,12}.0^{2,7}.0^{19,24}]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 68  0  0  0  0  0  0  0  0999 V2000
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 26 60  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.327  -0.038  -5.532  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.288   1.158  -4.766  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.239   1.042  -3.399  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.332  -0.171  -2.707  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.286  -0.214  -1.302  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.134   0.998  -0.578  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.040   2.212  -1.285  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.099   2.245  -2.681  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.023   3.391  -3.434  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.075   4.628  -2.742  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.022   1.003   0.956  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.456   1.211   1.326  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.666   0.971   2.816  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.771   1.934   3.589  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.699   1.970   3.124  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.559   0.893   3.809  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.051   1.148   3.583  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.311   2.060   2.386  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.308   1.782   1.268  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.888   1.992   1.649  0.00  0.00           N+0
HETATM   21  O   UNK     0      -1.349  -0.392   3.175  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.276  -1.332   2.832  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.366  -1.089   2.330  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.775  -2.726   3.100  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.743  -3.537   1.802  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.679  -4.927   2.129  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.564  -3.147   0.927  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.693  -3.750   1.073  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.794  -3.271   0.365  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.665  -2.148  -0.448  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.820  -1.685  -1.020  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.425  -1.510  -0.612  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.693  -2.070   0.035  0.00  0.00           C+0
HETATM   34  H   UNK     0       0.310   0.242  -6.590  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.254  -0.591  -5.350  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.552  -0.662  -5.338  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.444  -1.110  -3.241  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.078   3.125  -0.707  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.099   5.427  -3.489  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.800   4.796  -2.106  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.003   4.684  -2.165  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.331   0.024   1.330  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.090   0.533   0.745  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.780   2.229   1.067  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.708   1.177   3.093  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.816   1.704   4.661  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.184   2.945   3.467  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.069   2.937   3.495  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.364   0.869   4.888  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.302  -0.103   3.431  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.558   0.186   3.439  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.496   1.600   4.478  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.245   3.111   2.692  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.334   1.907   2.023  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.539   2.433   0.417  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.482   0.749   0.937  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.788  -2.695   3.576  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.450  -3.185   3.833  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.672  -3.402   1.234  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.548  -5.405   1.291  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.832  -4.579   1.766  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.767  -3.739   0.490  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.632  -0.849  -1.479  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.667  -1.596  -0.091  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    2    8    4                                                  
CONECT    4    3    5   37                                                  
CONECT    5    6   32    4                                                  
CONECT    6    5   11    7                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   39   40   41                                             
CONECT   11   20   12    6   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   21   12   14   45                                             
CONECT   14   15   13   46   47                                             
CONECT   15   16   14   48   20                                             
CONECT   16   15   17   49   50                                             
CONECT   17   18   16   51   52                                             
CONECT   18   17   19   53   54                                             
CONECT   19   18   20   55   56                                             
CONECT   20   11   15   19                                                  
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   57   58                                             
CONECT   25   24   27   26   59                                             
CONECT   26   25   60                                                       
CONECT   27   25   28   33                                                  
CONECT   28   29   27   61                                                  
CONECT   29   30   28   62                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30   63                                                       
CONECT   32   30   33    5                                                  
CONECT   33   27   32   64                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   31                                                            
CONECT   64   33                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
    0.3271   -0.0378   -5.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    1.1579   -4.7665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    1.0420   -3.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -0.1708   -2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -0.2138   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.9982   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    2.2125   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    2.2447   -2.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    3.3907   -3.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    4.6276   -2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    1.0031    0.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4563    1.2114    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    0.9714    2.8159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7714    1.9341    3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.9695    3.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5586    0.8933    3.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    1.1480    3.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    2.0596    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    1.7817    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    1.9923    1.6493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.3923    3.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -1.3322    2.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -1.0890    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -2.7260    3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -3.5365    1.8016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6787   -4.9267    2.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -3.1473    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -3.7503    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942   -3.2710    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -2.1477   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -1.6851   -1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -1.5105   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -2.0701    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    0.2415   -6.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -0.5907   -5.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -0.6621   -5.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -1.1102   -3.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    3.1251   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    5.4270   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004    4.7957   -2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    4.6845   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    0.0240    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    0.5333    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799    2.2286    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    1.1765    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    1.7039    4.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    2.9450    3.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    2.9369    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.8686    4.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019   -0.1034    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.1862    3.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    1.6001    4.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    3.1112    2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    1.9073    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.4327    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    0.7492    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -2.6947    3.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499   -3.1849    3.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -3.4020    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -5.4052    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -4.5789    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -3.7389    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -0.8489   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -1.5958   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 15 16  1  0
 13 21  1  0
 15 14  1  0
 15 48  1  1
 20 11  1  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 12 13  1  0
 21 22  1  0
 13 14  1  0
 22 23  2  0
 15 20  1  0
 22 24  1  0
 11  6  1  0
 24 25  1  0
 25 27  1  0
  6  7  2  0
 32 30  2  0
 17 18  1  0
 30 29  1  0
  7  8  1  0
 29 28  2  0
 17 16  1  0
 28 27  1  0
  8  3  2  0
 27 33  2  0
 33 32  1  0
  5 32  1  0
 18 19  1  0
 30 31  1  0
  3  4  1  0
  8  9  1  0
 19 20  1  0
  9 10  1  0
  4  5  2  0
 25 26  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 16 49  1  0
 16 50  1  0
 11 42  1  1
 12 43  1  0
 12 44  1  0
 13 45  1  1
 14 46  1  0
 14 47  1  0
  7 38  1  0
  4 37  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  6
 29 62  1  0
 28 61  1  0
 33 64  1  0
 31 63  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 26 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₁NO₆

Average Mass

453.5350 Da

Monoisotopic Mass

453.21514 Da

IUPAC Name

(1S,13S,17S,19R)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1^{8,12}.0^{2,7}.0^{19,24}]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

Traditional Name

(1S,13S,17S,19R)-9,13-dihydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1^{8,12}.0^{2,7}.0^{19,24}]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@]([H])(N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]3([H])C1([H])[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C21

InChI Identifier

InChI=1S/C26H31NO6/c1-31-24-12-18-19(13-25(24)32-2)21-11-17(10-16-5-3-4-8-27(16)21)33-26(30)14-23(29)15-6-7-22(28)20(18)9-15/h6-7,9,12-13,16-17,21,23,28-29H,3-5,8,10-11,14H2,1-2H3/t16-,17+,21+,23+/m1/s1

InChI Key

AZYBQXPITOLDBL-ISFWSWAHSA-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
Heimia salicifolia	JEOL database	Rumalla, C. S., et al, Phytochem. 69, 1756 (2008)

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	3.06	ALOGPS
logP	2.75	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	123.63 m³·mol⁻¹	ChemAxon
Polarizability	48.36 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Rumalla, C. S., et al. (2008). Rumalla, C. S., et al, Phytochem. 69, 1756 (2008). Phytochem..

Showing NP-Card for heimidine (NP0037208)

MOL for NP0037208 (heimidine)

3D MOL for NP0037208 (heimidine)

3D SDF for NP0037208 (heimidine)

3D-SDF for NP0037208 (heimidine)

PDB for NP0037208 (heimidine)

3D PDB for NP0037208 (heimidine)

SMILES for NP0037208 (heimidine)

INCHI for NP0037208 (heimidine)

Structure for NP0037208 (heimidine)

3D Structure for NP0037208 (heimidine)