NP-MRD: Showing NP-Card for plantagiolide J (NP0041935)

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Record Information

Version

2.0

Created at

2021-06-20 23:43:41 UTC

Updated at

2021-06-30 00:16:44 UTC

NP-MRD ID

NP0041935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plantagiolide J

Provided By

JEOL Database JEOL Logo

Description

plantagiolide J is found in Tacca plantaginea. plantagiolide J was first documented in 2012 (Quang, T. H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101433D          

103110  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101433D          

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M  END
> <DATABASE_ID>
NP0041935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC2=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3([H])[C@]4([H])[C@]5([H])O[C@]5([H])[C@@]5(O[H])C([H])([H])[C@]6([H])O[C@]6([H])[C@]([H])(O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]23C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O15/c1-12-6-19(49-32(44)15(12)11-46-33-27(42)26(41)25(40)21(10-37)50-33)13(2)24-18(39)7-16-23-17(8-22(34(16,24)4)47-14(3)38)35(5)30(43)28-20(48-28)9-36(35,45)31-29(23)51-31/h13,16-31,33,37,39-43,45H,6-11H2,1-5H3/t13-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31+,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
FOWQTOAFOCRXOF-VMTGTVBSSA-N

> <FORMULA>
C36H52O15

> <MOLECULAR_WEIGHT>
724.797

> <EXACT_MASS>
724.330620974

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.1852325722464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,7S,9R,10R,11S,12S,14S,15S,16R,17S,19S)-5,10,17-trihydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.0^{2,4}.0^{5,11}.0^{7,9}.0^{15,19}]nonadecan-14-yl acetate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.9875145580000035

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.870109300778001

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.151896094360946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8402013796351646

> <JCHEM_POLAR_SURFACE_AREA>
237.72999999999996

> <JCHEM_REFRACTIVITY>
170.84280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,7S,9R,10R,11S,12S,14S,15S,16R,17S,19S)-5,10,17-trihydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.0^{2,4}.0^{5,11}.0^{7,9}.0^{15,19}]nonadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103110  0  0  0  0  0  0  0  0999 V2000
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 30 84  1  0
 11 61  1  6
  9 60  1  6
  5 55  1  6
  6 56  1  0
  6 57  1  0
 18 67  1  6
 17 66  1  1
 14 63  1  0
 14 64  1  0
 15 65  1  1
 21 69  1  0
 21 70  1  0
 21 71  1  0
 23 73  1  0
 23 74  1  0
 26 77  1  1
 24 75  1  6
 27 78  1  6
 51101  1  0
 51102  1  0
 51103  1  0
 13 62  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 19 68  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 25 76  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.635  -0.782   4.271  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.885  -0.709   3.450  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.918  -0.163   3.809  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.685  -1.320   2.250  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.836  -1.437   1.387  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.599  -2.732   1.774  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.789  -4.020   1.481  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.359  -4.042  -0.017  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.618  -5.293  -0.390  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.530  -5.663   0.449  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.698  -6.524   0.479  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.399  -6.518   1.827  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.378  -6.289   2.824  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.000  -7.909   2.131  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.944  -7.926   3.296  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.410  -7.431   4.524  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.450  -6.644   3.910  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.010  -5.303   3.384  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.026  -4.762   4.264  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.483  -5.372   1.913  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.695  -5.675   0.988  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.549  -2.773  -0.300  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.938  -2.615  -1.682  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.602  -1.119  -1.766  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.101  -0.636  -3.005  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.267  -0.417  -0.530  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.654   1.091  -0.754  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.476   1.660   0.407  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.373   1.967  -0.988  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.638   3.472  -1.071  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.626   4.201  -1.449  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.698   5.628  -0.981  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.595   3.573  -2.151  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.920   4.171  -2.538  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.606   4.568  -1.345  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.806   5.292  -1.639  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.747   4.462  -2.314  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.968   5.167  -2.624  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.864   4.212  -3.418  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.174   3.773  -4.591  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.659   5.646  -1.341  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.824   6.417  -1.640  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.691   6.502  -0.521  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.307   6.832   0.734  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.379   5.758  -0.289  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.464   6.627   0.398  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.343   2.210  -2.686  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.046   1.709  -3.554  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.251   1.552  -2.220  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.367  -1.460  -0.097  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.608  -1.361  -1.023  0.00  0.00           C+0
HETATM   52  H   UNK     0      -0.168  -0.233   3.772  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.351  -1.826   4.422  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.816  -0.327   5.249  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.512  -0.595   1.553  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.562  -2.761   1.254  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.826  -2.681   2.844  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.873  -3.931   2.083  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.256  -4.032  -0.645  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.506  -5.426  -1.459  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.583  -7.501   0.029  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.641  -5.835   2.368  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.197  -8.631   2.326  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.545  -8.278   1.253  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.552  -8.819   3.343  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.407  -6.621   4.412  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.872  -4.628   3.430  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.302  -5.426   4.263  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.391  -5.893  -0.041  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.390  -4.831   0.957  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.275  -6.539   1.327  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.698  -2.776   0.401  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.628  -2.929  -2.473  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.032  -3.222  -1.784  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.485  -0.983  -1.749  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.589   0.172  -3.206  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.504  -0.422   0.262  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.275   1.154  -1.657  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.437   1.156   0.507  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.932   1.587   1.354  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.740   2.709   0.245  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.337   1.763  -0.174  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.411   3.697  -1.816  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.976   3.842  -0.098  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.206   6.167  -1.284  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.548   6.176  -1.395  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.772   5.664   0.111  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.554   3.463  -3.081  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.753   5.039  -3.187  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.542   6.159  -2.259  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.717   6.014  -3.276  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.111   3.320  -2.833  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.793   4.697  -3.732  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.329   3.399  -4.275  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.983   4.788  -0.739  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.100   6.811  -0.787  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.509   7.461  -1.022  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.593   7.231   1.273  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.549   4.900   0.374  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.626   6.125   0.448  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.352  -1.399  -2.085  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.148  -0.423  -0.862  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.329  -2.164  -0.850  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   50    6    4   55                                             
CONECT    6    5    7   56   57                                             
CONECT    7    8   20    6   58                                             
CONECT    8   22    9    7   59                                             
CONECT    9   11    8   10   60                                             
CONECT   10   11    9                                                       
CONECT   11    9   12   10   61                                             
CONECT   12   14   20   11   13                                             
CONECT   13   12   62                                                       
CONECT   14   12   15   63   64                                             
CONECT   15   14   17   16   65                                             
CONECT   16   17   15                                                       
CONECT   17   18   15   16   66                                             
CONECT   18   20   17   19   67                                             
CONECT   19   18   68                                                       
CONECT   20   18   12   21    7                                             
CONECT   21   20   69   70   71                                             
CONECT   22    8   50   23   72                                             
CONECT   23   22   24   73   74                                             
CONECT   24   26   23   25   75                                             
CONECT   25   24   76                                                       
CONECT   26   50   24   27   77                                             
CONECT   27   26   29   28   78                                             
CONECT   28   27   79   80   81                                             
CONECT   29   49   27   82   30                                             
CONECT   30   31   29   83   84                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   85   86   87                                             
CONECT   33   34   47   31                                                  
CONECT   34   33   35   88   89                                             
CONECT   35   34   36                                                       
CONECT   36   45   37   35   90                                             
CONECT   37   38   36                                                       
CONECT   38   41   37   39   91                                             
CONECT   39   40   38   92   93                                             
CONECT   40   39   94                                                       
CONECT   41   42   43   38   95                                             
CONECT   42   41   96                                                       
CONECT   43   44   45   41   97                                             
CONECT   44   43   98                                                       
CONECT   45   46   36   43   99                                             
CONECT   46   45  100                                                       
CONECT   47   48   49   33                                                  
CONECT   48   47                                                            
CONECT   49   29   47                                                       
CONECT   50   26    5   51   22                                             
CONECT   51   50  101  102  103                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   51                                                            
CONECT  102   51                                                            
CONECT  103   51                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  220    0
END

RDKit          3D

103110  0  0  0  0  0  0  0  0999 V2000
    0.6345   -0.7815    4.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.7088    3.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -0.1628    3.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.3199    2.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -1.4369    1.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5995   -2.7317    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -4.0197    1.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3594   -4.0421   -0.0168 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6182   -5.2929   -0.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5298   -5.6628    0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -6.5244    0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3988   -6.5175    1.8275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3784   -6.2887    2.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -7.9091    2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -7.9258    3.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4101   -7.4315    4.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499   -6.6436    3.9104 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0097   -5.3031    3.3843 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0265   -4.7620    4.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -5.3724    1.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6946   -5.6751    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491   -2.7726   -0.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9384   -2.6149   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024   -1.1192   -1.7662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1014   -0.6355   -3.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -0.4169   -0.5302 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6536    1.0906   -0.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    1.6603    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.9667   -0.9881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6377    3.4724   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    4.2010   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    5.6283   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    3.5726   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202    4.1707   -2.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    4.5677   -1.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8059    5.2918   -1.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7473    4.4621   -2.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9675    5.1666   -2.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8645    4.2119   -3.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1738    3.7729   -4.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6594    5.6465   -1.3415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8237    6.4169   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    6.5016   -0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3066    6.8323    0.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    5.7581   -0.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4643    6.6265    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    2.2098   -2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.7091   -3.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511    1.5522   -2.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -1.4596   -0.0967 C   0  0  1  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

(1S,2S,4S,5R,7S,9R,10R,11S,12S,14S,15S,16R,17S,19S)-5,10,17-trihydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.0^{2,4}.0^{5,11}.0^{7,9}.0^{15,19}]nonadecan-14-yl acetate

Traditional Name

(1S,2S,4S,5R,7S,9R,10R,11S,12S,14S,15S,16R,17S,19S)-5,10,17-trihydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.0^{2,4}.0^{5,11}.0^{7,9}.0^{15,19}]nonadecan-14-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC2=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3([H])[C@]4([H])[C@]5([H])O[C@]5([H])[C@@]5(O[H])C([H])([H])[C@]6([H])O[C@]6([H])[C@]([H])(O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]23C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C36H52O15/c1-12-6-19(49-32(44)15(12)11-46-33-27(42)26(41)25(40)21(10-37)50-33)13(2)24-18(39)7-16-23-17(8-22(34(16,24)4)47-14(3)38)35(5)30(43)28-20(48-28)9-36(35,45)31-29(23)51-31/h13,16-31,33,37,39-43,45H,6-11H2,1-5H3/t13-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31+,33+,34-,35+,36+/m1/s1

InChI Key

FOWQTOAFOCRXOF-VMTGTVBSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Tacca plantaginea	JEOL database	Quang, T. H., et al, Chem. Pharm. Bull. 60, 1494 (2012)

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	-1.5	ALOGPS
logP	-2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.84 m³·mol⁻¹	ChemAxon
Polarizability	75.19 Å³	ChemAxon
Number of Rings	8	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

Quang, T. H., et al. (2012). Quang, T. H., et al, Chem. Pharm. Bull. 60, 1494 (2012). Chem. Pharm. Bull..

Showing NP-Card for plantagiolide J (NP0041935)

MOL for NP0041935 (plantagiolide J)

3D MOL for NP0041935 (plantagiolide J)

3D SDF for NP0041935 (plantagiolide J)

3D-SDF for NP0041935 (plantagiolide J)

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3D PDB for NP0041935 (plantagiolide J)

SMILES for NP0041935 (plantagiolide J)

INCHI for NP0041935 (plantagiolide J)

Structure for NP0041935 (plantagiolide J)

3D Structure for NP0041935 (plantagiolide J)