NP-MRD: Showing NP-Card for persicaoside C (NP0025261)

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Record Information

Version

2.0

Created at

2021-06-19 17:25:53 UTC

Updated at

2021-06-29 23:50:06 UTC

NP-MRD ID

NP0025261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

persicaoside C

Provided By

JEOL Database JEOL Logo

Description

persicaoside C is found in Ferula persica. persicaoside C was first documented in 2008 (Iranshahi, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119253D          

103106  0  0  0  0            999 V2000
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   -1.5365    0.4498    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.1899    3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    1.0917    4.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9574    1.1067    4.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501    1.0692    4.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287    1.0231    6.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2269    0.9883    7.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4532    0.9998    6.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7202    0.9649    7.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6706    1.0599    4.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4598    1.0461    4.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4309   -1.5574   -4.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0613   -3.4403   -4.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119253D          

103106  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC3=C([H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O15/c1-19(6-5-7-20(2)14-15-46-22-11-9-21-10-13-27(39)48-23(21)16-22)8-12-26(38)36(3,4)51-35-33(45)31(43)29(41)25(50-35)18-47-34-32(44)30(42)28(40)24(17-37)49-34/h6,9-11,13-14,16,24-26,28-35,37-38,40-45H,5,7-8,12,15,17-18H2,1-4H3/b19-6+,20-14+/t24-,25+,26-,28-,29+,30+,31-,32-,33+,34-,35-/m0/s1

> <INCHI_KEY>
NTYBUFNMERIJCQ-AXLCWSMWSA-N

> <FORMULA>
C36H52O15

> <MOLECULAR_WEIGHT>
724.797

> <EXACT_MASS>
724.330620974

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.92933012401065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyl-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.6242528873333331

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.424400633599944

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906745930823341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
181.90940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyl-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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 21 70  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      -1.085  -0.636   4.338  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.537   0.450   3.391  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.650   1.190   3.575  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.670   1.092   4.675  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.957   1.107   4.054  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.050   1.069   4.876  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.029   1.023   6.273  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.227   0.988   7.001  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.453   1.000   6.336  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.720   0.965   7.047  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.862   0.978   6.353  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.894   1.028   4.880  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.962   1.040   4.279  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.671   1.060   4.225  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.460   1.046   4.945  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.277   1.081   4.210  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.593   0.619   2.205  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.960   1.663   1.139  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.023   1.645   0.001  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.975   2.551  -0.297  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.269   3.792   0.500  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.841   2.354  -1.529  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.189   1.706  -1.187  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.030   1.428  -2.446  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.294   0.612  -3.362  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.439   0.810  -2.163  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.168   0.471  -3.478  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.309   1.847  -1.422  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.422  -0.318  -1.268  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.840  -1.545  -1.715  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.418  -1.491  -1.655  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.800  -2.728  -2.069  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.279  -2.524  -2.069  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.970  -1.490  -3.009  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.432  -1.237  -3.131  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.564   0.173  -3.334  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.917   0.604  -3.522  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.896   2.133  -3.602  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.121   2.561  -4.721  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.486  -0.038  -4.795  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.846   0.337  -5.030  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.431  -1.557  -4.635  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.888  -2.200  -5.838  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.011  -2.030  -4.323  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.061  -3.440  -4.053  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.210  -3.867  -1.128  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667  -5.117  -1.553  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.735  -3.973  -1.088  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.111  -4.960  -0.113  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.357  -2.624  -0.743  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.788  -2.744  -0.799  0.00  0.00           O+0
HETATM   52  H   UNK     0      -0.039  -0.475   4.622  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.163  -1.614   3.852  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.658  -0.675   5.266  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.896   1.969   2.856  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.561   0.173   5.255  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.558   1.967   5.325  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.098   1.013   6.830  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.185   0.952   8.087  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.721   0.928   8.130  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.828   0.954   6.842  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.310   1.116   3.125  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.502  -0.360   1.713  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.403   0.864   2.599  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.033   2.656   1.591  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.950   1.440   0.723  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.074   0.777  -0.653  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.327   3.826   0.778  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.698   3.856   1.429  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.041   4.683  -0.095  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.306   1.736  -2.258  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.001   3.321  -2.022  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.740   2.364  -0.508  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.000   0.773  -0.645  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.182   2.379  -2.971  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.876  -0.111  -2.846  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.121  -0.031  -3.276  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.367   1.374  -4.064  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.587  -0.205  -4.113  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.932   2.043  -0.413  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.367   2.795  -1.966  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.330   1.468  -1.287  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.176  -1.779  -2.730  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.112  -2.940  -3.101  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.944  -2.199  -1.076  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.766  -3.450  -2.344  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.942  -1.502  -2.196  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.514   0.324  -2.644  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.905   2.543  -3.705  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.439   2.563  -2.705  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.230   2.180  -4.581  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.906   0.241  -5.684  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.825   1.233  -5.418  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.122  -1.886  -3.848  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.725  -1.745  -6.064  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.368  -1.904  -5.202  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.533  -3.825  -4.819  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.834  -3.678  -0.115  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.128  -5.795  -1.017  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.119  -4.344  -2.046  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.079  -4.857  -0.010  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.111  -2.357   0.293  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.122  -1.831  -0.690  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3   17    1                                                  
CONECT    3    4    2   55                                                  
CONECT    4    5    3   56   57                                             
CONECT    5    6    4                                                       
CONECT    6    7   16    5                                                  
CONECT    7    6    8   58                                                  
CONECT    8    9    7   59                                                  
CONECT    9    8   15   10                                                  
CONECT   10    9   11   60                                                  
CONECT   11   12   10   61                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12                                                       
CONECT   15   16    9   14                                                  
CONECT   16    6   15   62                                                  
CONECT   17    2   18   63   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   67                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   68   69   70                                             
CONECT   22   20   23   71   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   23   26   25   75                                             
CONECT   25   24   76                                                       
CONECT   26   24   29   27   28                                             
CONECT   27   26   77   78   79                                             
CONECT   28   26   80   81   82                                             
CONECT   29   26   30                                                       
CONECT   30   50   31   29   83                                             
CONECT   31   32   30                                                       
CONECT   32   46   31   33   84                                             
CONECT   33   34   32   85   86                                             
CONECT   34   33   35                                                       
CONECT   35   36   44   34   87                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   88                                             
CONECT   38   39   37   89   90                                             
CONECT   39   38   91                                                       
CONECT   40   42   37   41   92                                             
CONECT   41   40   93                                                       
CONECT   42   40   43   44   94                                             
CONECT   43   42   95                                                       
CONECT   44   45   35   42   96                                             
CONECT   45   44   97                                                       
CONECT   46   48   32   47   98                                             
CONECT   47   46   99                                                       
CONECT   48   50   46   49  100                                             
CONECT   49   48  101                                                       
CONECT   50   30   48   51  102                                             
CONECT   51   50  103                                                       
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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   -1.5365    0.4498    3.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.1899    3.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698    1.0917    4.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574    1.1067    4.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2269    0.9883    7.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4532    0.9998    6.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₅

Average Mass

724.7970 Da

Monoisotopic Mass

724.33062 Da

IUPAC Name

7-{[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyl-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}dodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC3=C([H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C36H52O15/c1-19(6-5-7-20(2)14-15-46-22-11-9-21-10-13-27(39)48-23(21)16-22)8-12-26(38)36(3,4)51-35-33(45)31(43)29(41)25(50-35)18-47-34-32(44)30(42)28(40)24(17-37)49-34/h6,9-11,13-14,16,24-26,28-35,37-38,40-45H,5,7-8,12,15,17-18H2,1-4H3/b19-6+,20-14+/t24-,25+,26-,28-,29+,30+,31-,32-,33+,34-,35-/m0/s1

InChI Key

NTYBUFNMERIJCQ-AXLCWSMWSA-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
Ferula persica	JEOL database	Iranshahi, M., et al, Phytochem. 69, 473 (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	1.24	ALOGPS
logP	0.62	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	181.91 m³·mol⁻¹	ChemAxon
Polarizability	76.93 Å³	ChemAxon
Number of Rings	4	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

Iranshahi, M., et al. (2008). Iranshahi, M., et al, Phytochem. 69, 473 (2008). Phytochem..

Showing NP-Card for persicaoside C (NP0025261)

MOL for NP0025261 (persicaoside C)

3D MOL for NP0025261 (persicaoside C)

3D SDF for NP0025261 (persicaoside C)

3D-SDF for NP0025261 (persicaoside C)

PDB for NP0025261 (persicaoside C)

3D PDB for NP0025261 (persicaoside C)

SMILES for NP0025261 (persicaoside C)

INCHI for NP0025261 (persicaoside C)

Structure for NP0025261 (persicaoside C)

3D Structure for NP0025261 (persicaoside C)