NP-MRD: Showing NP-Card for acanthifolioside E (NP0040210)

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Record Information

Version

2.0

Created at

2021-06-20 22:26:12 UTC

Updated at

2021-06-30 00:13:59 UTC

NP-MRD ID

NP0040210

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acanthifolioside E

Provided By

JEOL Database JEOL Logo

Description

acanthifolioside E is found in Pandaros acanthifolium. acanthifolioside E was first documented in 2011 (Regalado, E. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100263D          

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M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100263D          

103107  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0040210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O8/c1-8-22(17(2)3)25(37)15-18(4)26-32(43-33-31(41)30(40)28(38)19(5)42-33)29(39)27-23-10-9-20-16-21(36)11-13-34(20,6)24(23)12-14-35(26,27)7/h9,17-19,21-33,36-41H,8,10-16H2,1-7H3/t18-,19-,21+,22+,23-,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
HSDROPOCIAILAG-CBBMDSAXSA-N

> <FORMULA>
C35H60O8

> <MOLECULAR_WEIGHT>
608.857

> <EXACT_MASS>
608.428818892

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.62938821431497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(1S,2R,5S,10R,11S,12S,13R,14R,15S)-14-[(2R,4R,5S)-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-5,12-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.506071642000001

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191688635215542

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.215410793193117

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5257520971725255

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
165.10520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(1S,2R,5S,10R,11S,12S,13R,14R,15S)-14-[(2R,4R,5S)-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-5,12-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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 43102  1  0
 43103  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
  8 58  1  0
  2 47  1  0
  2 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  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       7.629  -2.044  -0.017  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494  -2.231  -1.520  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.177  -0.929  -2.298  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.438  -1.144  -3.825  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.516  -2.151  -4.511  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.433   0.175  -4.608  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.804  -0.282  -1.957  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.963   0.457  -0.731  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.610  -1.244  -1.780  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.240  -0.521  -1.991  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.871  -0.636  -3.474  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.155  -1.091  -1.029  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.469  -0.826   0.496  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.228   0.372   0.670  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.892   0.448   1.948  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.982  -0.465   1.918  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.871  -0.393   3.036  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.225  -0.951   4.300  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.448   1.025   3.167  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.294   1.297   2.040  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.354   2.096   3.233  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.654   2.062   4.486  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.343   1.917   2.100  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.204   2.767   2.331  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.099  -0.722   1.220  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.807   0.584   1.706  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.089  -1.156   0.162  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.397  -0.821   0.374  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.893  -1.382   1.718  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.384  -1.445   1.831  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.239  -1.291   0.805  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.733  -1.338   1.046  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.441  -2.297   0.089  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.850  -2.186   0.272  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.092  -1.977  -1.362  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.581  -1.999  -1.589  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.773  -1.063  -0.640  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.058   0.412  -1.010  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.238  -1.410  -0.792  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.644  -1.053  -2.177  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.136  -1.331  -2.292  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.668  -0.625  -1.179  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.570   0.908  -1.358  0.00  0.00           C+0
HETATM   44  H   UNK     0       8.327  -1.237   0.223  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.664  -1.823   0.440  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.004  -2.964   0.443  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.740  -3.001  -1.715  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.447  -2.636  -1.883  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.943  -0.206  -1.977  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.459  -1.542  -3.915  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.856  -2.339  -5.535  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.509  -3.114  -3.993  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.490  -1.783  -4.577  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.426   0.588  -4.713  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.066   0.924  -4.121  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.827   0.018  -5.619  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.562   0.469  -2.714  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.061   0.613  -0.389  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.674  -2.088  -2.473  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.655  -1.673  -0.774  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.359   0.549  -1.782  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.603  -1.664  -3.740  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.041   0.021  -3.739  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.708  -0.331  -4.110  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.153  -2.184  -1.162  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.028  -1.692   0.872  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.186   0.179   2.741  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.702  -1.064   2.785  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.324  -0.407   4.595  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.928  -0.936   5.139  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.911  -1.987   4.131  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.078   1.082   4.062  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.909   0.870   1.241  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.791   3.099   3.147  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.261   2.426   5.158  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.797   2.252   1.161  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.034   2.716   3.294  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.073  -1.399   2.080  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.474   1.197   1.336  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.155  -2.257   0.129  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.527   0.266   0.402  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.502  -2.394   1.880  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.507  -0.759   2.533  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.768  -1.617   2.835  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.154  -0.330   0.944  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.965  -1.636   2.077  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.155  -3.329   0.324  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.273  -2.814  -0.338  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.513  -1.004  -1.646  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.575  -2.706  -2.025  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.390  -1.737  -2.636  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.238  -3.035  -1.462  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.099   0.695  -0.818  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.433   1.103  -0.435  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.882   0.604  -2.073  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.147  -2.505  -0.707  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.152  -1.631  -2.958  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.818   0.001  -2.412  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.192  -1.014  -3.285  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.028  -2.415  -2.247  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.795   1.200  -2.388  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.428   1.297  -1.140  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.271   1.456  -0.726  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1   47   48                                             
CONECT    3    7    4    2   49                                             
CONECT    4    3    5    6   50                                             
CONECT    5    4   51   52   53                                             
CONECT    6    4   54   55   56                                             
CONECT    7    9    3    8   57                                             
CONECT    8    7   58                                                       
CONECT    9    7   10   59   60                                             
CONECT   10   12   11    9   61                                             
CONECT   11   10   62   63   64                                             
CONECT   12   42   13   65   10                                             
CONECT   13   25   12   14   66                                             
CONECT   14   15   13                                                       
CONECT   15   16   14   23   67                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18   68                                             
CONECT   18   17   69   70   71                                             
CONECT   19   17   21   20   72                                             
CONECT   20   19   73                                                       
CONECT   21   22   19   23   74                                             
CONECT   22   21   75                                                       
CONECT   23   21   15   24   76                                             
CONECT   24   23   77                                                       
CONECT   25   27   13   26   78                                             
CONECT   26   25   79                                                       
CONECT   27   42   25   28   80                                             
CONECT   28   39   29   27   81                                             
CONECT   29   30   28   82   83                                             
CONECT   30   31   29   84                                                  
CONECT   31   32   37   30                                                  
CONECT   32   33   31   85   86                                             
CONECT   33   35   32   34   87                                             
CONECT   34   33   88                                                       
CONECT   35   33   36   89   90                                             
CONECT   36   35   37   91   92                                             
CONECT   37   39   36   31   38                                             
CONECT   38   37   93   94   95                                             
CONECT   39   28   40   37   96                                             
CONECT   40   39   41   97   98                                             
CONECT   41   42   40   99  100                                             
CONECT   42   41   27   12   43                                             
CONECT   43   42  101  102  103                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    7.6286   -2.0440   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940   -2.2312   -1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -0.9291   -2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4381   -1.1438   -3.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5160   -2.1514   -4.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332    0.1747   -4.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.2821   -1.9573 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9628    0.4570   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.2442   -1.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -0.5211   -1.9906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8709   -0.6361   -3.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -1.0907   -1.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4691   -0.8264    0.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2281    0.3715    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917    0.4483    1.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9823   -0.4648    1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.3933    3.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2246   -0.9507    4.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4484    1.0254    3.1673 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2937    1.2967    2.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    2.0964    3.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6543    2.0623    4.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    1.9174    2.1002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2041    2.7673    2.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985   -0.7220    1.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8074    0.5837    1.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -1.1558    0.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3965   -0.8210    0.3744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8927   -1.3816    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -1.4450    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -1.2911    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7332   -1.3383    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -2.2968    0.0887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8504   -2.1857    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -1.9770   -1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -1.9987   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -1.0633   -0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0583    0.4121   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -1.4095   -0.7922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6439   -1.0533   -2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -1.3308   -2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -0.6251   -1.1789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5700    0.9081   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3267   -1.2366    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639   -1.8233    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041   -2.9637    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7401   -3.0009   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471   -2.6364   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -0.2060   -1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -1.5421   -3.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -2.3393   -5.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5091   -3.1144   -3.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   -1.7831   -4.5767 H   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

C₃₅H₆₀O₈

Average Mass

608.8570 Da

Monoisotopic Mass

608.42882 Da

IUPAC Name

(2R,3S,4S,5S,6R)-2-{[(1S,2R,5S,10R,11S,12S,13R,14R,15S)-14-[(2R,4R,5S)-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-5,12-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H60O8/c1-8-22(17(2)3)25(37)15-18(4)26-32(43-33-31(41)30(40)28(38)19(5)42-33)29(39)27-23-10-9-20-16-21(36)11-13-34(20,6)24(23)12-14-35(26,27)7/h9,17-19,21-33,36-41H,8,10-16H2,1-7H3/t18-,19-,21+,22+,23-,24+,25-,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-/m1/s1

InChI Key

HSDROPOCIAILAG-CBBMDSAXSA-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
Pandaros acanthifolium	JEOL database	Regalado, E. L., et al, Tetrahedron 67, 1011 (2011).

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	3.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.11 m³·mol⁻¹	ChemAxon
Polarizability	70.63 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

Regalado, E. L., et al. (2011). Regalado, E. L., et al, Tetrahedron 67, 1011 (2011).. Tetrahedron.

Showing NP-Card for acanthifolioside E (NP0040210)

MOL for NP0040210 (acanthifolioside E)

3D MOL for NP0040210 (acanthifolioside E)

3D SDF for NP0040210 (acanthifolioside E)

3D-SDF for NP0040210 (acanthifolioside E)

PDB for NP0040210 (acanthifolioside E)

3D PDB for NP0040210 (acanthifolioside E)

SMILES for NP0040210 (acanthifolioside E)

INCHI for NP0040210 (acanthifolioside E)

Structure for NP0040210 (acanthifolioside E)

3D Structure for NP0040210 (acanthifolioside E)