NP-MRD: Showing NP-Card for lycophlegmariol A (NP0041248)

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Record Information

Version

2.0

Created at

2021-06-20 23:12:36 UTC

Updated at

2021-06-30 00:15:39 UTC

NP-MRD ID

NP0041248

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lycophlegmariol A

Provided By

JEOL Database JEOL Logo

Description

lycophlegmariol A is found in Lycopodium phlegmaria L. lycophlegmariol A was first documented in 2012 (Wittayalai, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101123D          

103108  0  0  0  0            999 V2000
   -2.7271    2.6899    3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.6339    2.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6256    2.4532    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    0.4939    2.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2262    0.2918    3.5629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4615   -0.9899    3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -2.0105    2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -3.3024    2.8526 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4037   -3.4151    1.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5773   -4.9327    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1462   -1.5015    0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0444   -0.7940    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.6986   -0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4933    0.4146   -2.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6834    0.7149   -4.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818    2.2324   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.9772   -1.9726 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1010   -1.7843    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8823   -0.8799    1.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7809   -0.7669    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.3950    3.1542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4424   -0.3032    4.0026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6336    1.0284    3.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2874    1.9439    4.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    3.5663    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8768   -0.2630    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101123D          

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M  END
> <DATABASE_ID>
NP0041248

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C4=C([H])C([H])([H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23[H])[C@@]1(C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O6/c1-35(2)29-12-9-25-22-36(3)18-15-31-38(5,30(36)13-10-26(25)37(29,4)19-16-32(35)43)20-17-33(39(31,6)23-40)45-34(44)14-8-24-7-11-27(41)28(42)21-24/h7,9,11,21,26,29-33,40-43H,8,10,12-20,22-23H2,1-6H3/t26-,29+,30-,31+,32+,33+,36-,37+,38+,39+/m0/s1

> <INCHI_KEY>
GLBLBXWUJRFFCL-YFXRNZLCSA-N

> <FORMULA>
C39H58O6

> <MOLECULAR_WEIGHT>
622.887

> <EXACT_MASS>
622.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.31218107354093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7S,8R,11R,12S,15S,16R,19R,21S)-19-hydroxy-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl 3-(3,4-dihydroxyphenyl)propanoate

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
7.148983407333334

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.736294396703137

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.288522951237807

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068018622181529

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
177.7596

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7S,8R,11R,12S,15S,16R,19R,21S)-19-hydroxy-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl 3-(3,4-dihydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -2.7271    2.6899    3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 79  1  0
 30 80  1  0
 17 71  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      -2.727   2.690   3.724  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.301   1.634   2.737  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.626   2.453   1.459  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.242   0.494   2.398  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.226   0.292   3.563  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.462  -0.990   3.579  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.678  -2.010   2.738  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.098  -3.302   2.853  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.404  -3.415   1.992  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.577  -4.933   1.728  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.614  -2.940   2.835  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.928  -2.851   2.048  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.785  -1.932   0.819  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.146  -1.502   0.151  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.044  -0.794   1.208  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.952  -2.699  -0.406  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.206  -2.266  -0.927  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.849  -0.461  -0.977  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.320   0.744  -0.364  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.415   1.897  -1.079  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.979   2.023  -2.158  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.700   3.012  -0.358  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.753   3.759  -1.294  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.603   2.899  -1.768  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.465   2.724  -0.963  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.580   1.898  -1.383  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.480   1.238  -2.597  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.493   0.415  -2.995  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.641   1.402  -3.404  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.683   0.715  -4.586  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.682   2.232  -3.002  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.807  -0.977  -1.973  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.491  -1.368  -1.287  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.652  -2.438  -0.162  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.941  -3.793  -0.846  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.318  -2.518   0.699  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.018  -2.781  -0.101  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.101  -1.784   0.258  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.748  -1.954   1.662  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.882  -0.880   1.982  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.781  -0.767   0.724  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.778  -1.395   3.154  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.442  -0.303   4.003  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.634   1.028   3.282  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.287   1.944   4.163  0.00  0.00           O+0
HETATM   46  H   UNK     0      -3.382   3.566   3.801  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.616   2.293   4.737  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.753   3.059   3.385  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.357   3.242   1.673  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.046   1.844   0.658  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.725   2.939   1.066  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.645   0.848   1.546  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.729   0.346   4.533  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.497   1.111   3.539  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.299  -1.079   4.352  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.591  -4.120   2.596  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.343  -3.488   3.908  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.834  -5.318   1.025  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.456  -5.499   2.661  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.563  -5.202   1.353  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.763  -3.606   3.695  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.403  -1.948   3.255  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.277  -3.847   1.763  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.681  -2.455   2.737  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.391  -0.990   1.238  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.877  -0.263   0.731  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.481  -0.059   1.793  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.484  -1.510   1.910  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.157  -3.432   0.380  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.440  -3.209  -1.220  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.689  -3.061  -1.214  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.777  -0.211  -1.505  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.463   3.691   0.038  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.147   2.607   0.498  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.299   4.152  -2.161  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.346   4.636  -0.775  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.386   3.228  -0.002  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.461   1.762  -0.765  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.200   0.077  -3.865  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.529   0.924  -5.021  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.564   2.356  -3.625  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.578  -0.199  -2.710  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.213  -1.816  -2.545  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.810  -1.722  -2.068  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.030  -0.464  -0.868  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.021  -4.354  -1.039  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.606  -4.430  -0.261  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.414  -3.681  -1.825  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.223  -1.486   1.071  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.195  -2.686  -1.176  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.351  -3.802   0.038  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.722  -0.763   0.138  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.872  -1.918  -0.509  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.256  -2.930   1.652  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.030  -1.762   0.336  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.740  -0.285   0.912  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.285  -0.209  -0.077  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.561  -2.050   2.749  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.207  -2.037   3.837  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.861  -0.138   4.918  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.411  -0.672   4.366  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.341   0.878   2.462  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.127   1.538   4.440  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1   44    3                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5   40    2   52                                             
CONECT    5    6    4   53   54                                             
CONECT    6    7    5   55                                                  
CONECT    7    6    8   39                                                  
CONECT    8    9    7   56   57                                             
CONECT    9   10   11   36    8                                             
CONECT   10    9   58   59   60                                             
CONECT   11   12    9   61   62                                             
CONECT   12   13   11   63   64                                             
CONECT   13   65   12   14   34                                             
CONECT   14   15   18   16   13                                             
CONECT   15   14   66   67   68                                             
CONECT   16   14   17   69   70                                             
CONECT   17   16   71                                                       
CONECT   18   32   14   19   72                                             
CONECT   19   20   18                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   73   74                                             
CONECT   23   22   24   75   76                                             
CONECT   24   23   31   25                                                  
CONECT   25   26   24   77                                                  
CONECT   26   27   25   78                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   79                                                       
CONECT   29   31   27   30                                                  
CONECT   30   29   80                                                       
CONECT   31   24   29   81                                                  
CONECT   32   18   33   82   83                                             
CONECT   33   32   34   84   85                                             
CONECT   34   35   36   33   13                                             
CONECT   35   34   86   87   88                                             
CONECT   36   89   34    9   37                                             
CONECT   37   38   36   90   91                                             
CONECT   38   37   39   92   93                                             
CONECT   39   40   38    7   94                                             
CONECT   40   39    4   41   42                                             
CONECT   41   40   95   96   97                                             
CONECT   42   40   43   98   99                                             
CONECT   43   44   42  100  101                                             
CONECT   44   45    2   43  102                                             
CONECT   45   44  103                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  216    0
END

RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -2.7271    2.6899    3.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.6339    2.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6256    2.4532    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422    0.4939    2.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2262    0.2918    3.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   -0.9899    3.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -2.0105    2.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -3.3024    2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -3.4151    1.9919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5773   -4.9327    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143   -2.9401    2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -2.8508    2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -1.9320    0.8187 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1462   -1.5015    0.1511 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0444   -0.7940    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -2.6986   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2061   -2.2662   -0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6028    2.8989   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4933    0.4146   -2.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6818    2.2324   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -0.9772   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -1.3676   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522   -2.4378   -0.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9414   -3.7930   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -2.5180    0.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0183   -2.7813   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.7843    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -1.9545    1.6616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8823   -0.8799    1.9825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7809   -0.7669    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.3950    3.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -0.3032    4.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    1.0284    3.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2874    1.9439    4.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0457    1.8441    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7292    0.3456    4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.1107    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.0788    4.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 71  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₈O₆

Average Mass

622.8870 Da

Monoisotopic Mass

622.42334 Da

IUPAC Name

(3S,6R,7S,8R,11R,12S,15S,16R,19R,21S)-19-hydroxy-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl 3-(3,4-dihydroxyphenyl)propanoate

Traditional Name

(3S,6R,7S,8R,11R,12S,15S,16R,19R,21S)-19-hydroxy-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-1(23)-en-8-yl 3-(3,4-dihydroxyphenyl)propanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C4=C([H])C([H])([H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23[H])[C@@]1(C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C39H58O6/c1-35(2)29-12-9-25-22-36(3)18-15-31-38(5,30(36)13-10-26(25)37(29,4)19-16-32(35)43)20-17-33(39(31,6)23-40)45-34(44)14-8-24-7-11-27(41)28(42)21-24/h7,9,11,21,26,29-33,40-43H,8,10,12-20,22-23H2,1-6H3/t26-,29+,30-,31+,32+,33+,36-,37+,38+,39+/m0/s1

InChI Key

GLBLBXWUJRFFCL-YFXRNZLCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Phlegmariurus phlegmaria	JEOL database	Wittayalai, S., et al, Phytochem. 76, 117 (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	6.75	ALOGPS
logP	7.15	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.76 m³·mol⁻¹	ChemAxon
Polarizability	70.31 Å³	ChemAxon
Number of Rings	6	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

Wittayalai, S., et al. (2012). Wittayalai, S., et al, Phytochem. 76, 117 (2012). Phytochem..

Showing NP-Card for lycophlegmariol A (NP0041248)

MOL for NP0041248 (lycophlegmariol A)

3D MOL for NP0041248 (lycophlegmariol A)

3D SDF for NP0041248 (lycophlegmariol A)

3D-SDF for NP0041248 (lycophlegmariol A)

PDB for NP0041248 (lycophlegmariol A)

3D PDB for NP0041248 (lycophlegmariol A)

SMILES for NP0041248 (lycophlegmariol A)

INCHI for NP0041248 (lycophlegmariol A)

Structure for NP0041248 (lycophlegmariol A)

3D Structure for NP0041248 (lycophlegmariol A)