NP-MRD: Showing NP-Card for tagalsin I (NP0038914)

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Record Information

Version

2.0

Created at

2021-06-20 21:28:48 UTC

Updated at

2021-06-30 00:11:57 UTC

NP-MRD ID

NP0038914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tagalsin I

Provided By

JEOL Database JEOL Logo

Description

Tagalsin I belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. tagalsin I is found in Ceriops tagal. tagalsin I was first documented in 2011 (PMID: 22072902). Based on a literature review very few articles have been published on Tagalsin I (PMID: 27089930).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123283D          

102108  0  0  0  0            999 V2000
    6.6058    1.9827    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    2.7202    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    2.2354    0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4627    2.7504   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    0.6942    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5793    0.1929   -0.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1544    0.8159   -0.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3430    0.3329    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    2.3618   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9907    3.0790   -0.7055 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123283D          

102108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C4=C(O[C@@]5(C(=O)C([H])([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[C@]7([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O2/c1-9-34(3)21-23-36(5)27(25-34)15-18-38(7)29-17-20-40(42-30(29)11-12-31(36)38)33(41)14-13-32-37(6)24-22-35(4,10-2)26-28(37)16-19-39(32,40)8/h9-10,27-28,31-32H,1-2,11-26H2,3-8H3/t27-,28-,31+,32+,34-,35-,36-,37-,38+,39-,40+/m0/s1

> <INCHI_KEY>
XNJIBSNKGMLTOD-IKDNBOLRSA-N

> <FORMULA>
C40H60O2

> <MOLECULAR_WEIGHT>
572.918

> <EXACT_MASS>
572.459331172

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.70304711601928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'S,4aR,4bS,7S,8aS,10'R,10aS,11'S,14'S,16'S)-7,14'-diethenyl-1',4b,7,10a,11',14'-hexamethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-6'-oxaspiro[phenanthrene-1,5'-tetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan]-2'(7')-en-2-one

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
9.826811971333335

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.559343861761846

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84107554040451

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
175.1865

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,4aR,4bS,7S,8aS,10'R,10aS,11'S,14'S,16'S)-7,14'-diethenyl-1',4b,7,10a,11',14'-hexamethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-6'-oxaspiro[phenanthrene-1,5'-tetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan]-2'(7')-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       6.606   1.983   3.156  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.099   2.720   2.158  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.511   2.235   0.833  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.463   2.750  -0.271  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.396   0.694   0.736  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.579   0.193  -0.465  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.154   0.816  -0.563  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.343   0.333   0.663  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.333   2.362  -0.546  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.991   3.079  -0.706  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.392   2.741  -2.065  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.176   1.224  -2.333  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.917   1.097  -3.862  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.067   0.626  -1.653  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.122  -0.672  -1.296  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.996  -1.653  -1.517  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.260  -1.091  -2.164  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.484   0.421  -1.952  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.202  -1.254  -0.675  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.205  -0.409  -0.087  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.526   0.738  -1.063  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.271   1.512  -1.463  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.694   0.132   1.265  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.665   1.333   1.546  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.258  -0.883   2.293  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.667  -2.301   1.927  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.125  -2.383   1.417  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.595  -3.874   1.162  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.568  -4.660   0.308  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.734  -4.610   2.531  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.403  -5.986   2.430  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.793  -5.958   1.754  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.816  -5.264   2.681  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.356  -7.350   1.466  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.841  -8.537   1.814  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.690  -5.205   0.405  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.997  -3.830   0.503  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.994  -3.144  -0.866  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.936  -2.057  -1.044  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.461  -1.337   0.250  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.645  -0.447   0.738  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.109   2.880   0.678  0.00  0.00           C+0
HETATM   43  H   UNK     0       6.996   2.462   4.049  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.656   0.900   3.122  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.108   3.803   2.293  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.139   2.461  -1.275  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.535   3.845  -0.257  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.476   2.353  -0.134  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.397   0.246   0.683  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.940   0.293   1.649  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.138   0.396  -1.387  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.514  -0.899  -0.386  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.759   0.689   1.609  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.343  -0.758   0.736  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.309   0.677   0.648  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.930   2.636  -1.427  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.296   2.830   0.103  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.144   4.164  -0.656  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.076   3.137  -2.830  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.466   3.311  -2.200  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.642   0.079  -4.160  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.805   1.380  -4.439  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.100   1.754  -4.184  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.256  -2.105  -0.553  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.626  -2.480  -2.136  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.126  -1.678  -1.842  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.195  -1.280  -3.244  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.236   0.704  -2.706  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.252   1.445  -0.648  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.958   0.333  -1.986  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.046   2.266  -0.702  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.494   2.054  -2.389  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.724  -0.607   3.246  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.171  -0.822   2.409  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.538  -2.923   2.819  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.969  -2.704   1.186  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.719  -2.044   2.280  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.669  -4.896   0.889  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.966  -5.615  -0.046  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.233  -4.109  -0.572  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.304  -3.989   3.232  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.749  -4.750   2.991  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.729  -6.654   1.880  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.485  -6.405   3.442  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.807  -5.213   2.215  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.925  -5.811   3.625  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.528  -4.239   2.935  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.298  -7.365   0.915  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.917  -8.638   2.371  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.352  -9.457   1.544  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.157  -5.831  -0.323  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.696  -5.061  -0.014  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.636  -3.218   1.152  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.988  -2.709  -1.035  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.859  -3.881  -1.668  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.081  -2.500  -1.563  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.338  -1.329  -1.760  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.356   0.177   1.590  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.503  -1.045   1.059  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.011   0.215  -0.054  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.517   2.722   1.588  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.217   3.970   0.590  0.00  0.00           H+0
CONECT    1    2   43   44                                                  
CONECT    2    3    1   45                                                  
CONECT    3    5    4    2   42                                             
CONECT    4    3   46   47   48                                             
CONECT    5    3    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7   18    8    6    9                                             
CONECT    8    7   53   54   55                                             
CONECT    9   10   56   42    7                                             
CONECT   10    9   11   57   58                                             
CONECT   11   10   12   59   60                                             
CONECT   12   11   18   13   14                                             
CONECT   13   12   61   62   63                                             
CONECT   14   12   15   22                                                  
CONECT   15   16   14   19                                                  
CONECT   16   15   17   64   65                                             
CONECT   17   18   16   66   67                                             
CONECT   18    7   12   17   68                                             
CONECT   19   20   15                                                       
CONECT   20   21   19   40   23                                             
CONECT   21   20   22   69   70                                             
CONECT   22   14   21   71   72                                             
CONECT   23   25   20   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26   73   74                                             
CONECT   26   27   25   75   76                                             
CONECT   27   40   28   26   77                                             
CONECT   28   27   37   30   29                                             
CONECT   29   28   78   79   80                                             
CONECT   30   28   31   81   82                                             
CONECT   31   32   30   83   84                                             
CONECT   32   36   31   33   34                                             
CONECT   33   32   85   86   87                                             
CONECT   34   32   35   88                                                  
CONECT   35   34   89   90                                                  
CONECT   36   37   32   91   92                                             
CONECT   37   38   28   36   93                                             
CONECT   38   39   37   94   95                                             
CONECT   39   40   38   96   97                                             
CONECT   40   27   39   20   41                                             
CONECT   41   40   98   99  100                                             
CONECT   42    3    9  101  102                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  216    0
END

RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
    6.6058    1.9827    3.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    2.7202    2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    2.2354    0.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4627    2.7504   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    0.6942    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.1929   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.8159   -0.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3430    0.3329    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    2.3618   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9907    3.0790   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    2.7406   -2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1760    1.2235   -2.3325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9166    1.0969   -3.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    0.6264   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.6722   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -1.6529   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -1.0909   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    0.4213   -1.9523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2018   -1.2535   -0.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -0.4087   -0.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5263    0.7380   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710    1.5122   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    0.1319    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    1.3329    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -0.8829    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.3008    1.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -2.3826    1.4169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5951   -3.8737    1.1618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5681   -4.6599    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -4.6097    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -5.9856    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7933   -5.9577    1.7542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8155   -5.2636    2.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565   -7.3499    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411   -8.5372    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -5.2051    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968   -3.8302    0.5032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9940   -3.1438   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -2.0567   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -1.3365    0.2496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6450   -0.4474    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    2.8800    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959    2.4625    4.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562    0.9003    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    3.8032    2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    2.4612   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5354    3.8447   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    2.3533   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2456    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    0.2927    1.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380    0.3962   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.8985   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.6894    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -0.7575    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    0.6769    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    2.6361   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    2.8304    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    4.1642   -0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3042   -3.9889    3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6363   -3.2180    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0809   -2.4996   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -1.3291   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.1768    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -1.0452    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.2146   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.7216    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    3.9705    0.5899 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

C₄₀H₆₀O₂

Average Mass

572.9180 Da

Monoisotopic Mass

572.45933 Da

IUPAC Name

(1S,1'S,4aR,4bS,7S,8aS,10'R,10aS,11'S,14'S,16'S)-7,14'-diethenyl-1',4b,7,10a,11',14'-hexamethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-6'-oxaspiro[phenanthrene-1,5'-tetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan]-2'(7')-en-2-one

Traditional Name

(1S,1'S,4aR,4bS,7S,8aS,10'R,10aS,11'S,14'S,16'S)-7,14'-diethenyl-1',4b,7,10a,11',14'-hexamethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-6'-oxaspiro[phenanthrene-1,5'-tetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecan]-2'(7')-en-2-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C4=C(O[C@@]5(C(=O)C([H])([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[C@]7([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C40H60O2/c1-9-34(3)21-23-36(5)27(25-34)15-18-38(7)29-17-20-40(42-30(29)11-12-31(36)38)33(41)14-13-32-37(6)24-22-35(4,10-2)26-28(37)16-19-39(32,40)8/h9-10,27-28,31-32H,1-2,11-26H2,3-8H3/t27-,28-,31+,32+,34-,35-,36-,37-,38+,39-,40+/m0/s1

InChI Key

XNJIBSNKGMLTOD-IKDNBOLRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Ceriops tagal	JEOL database	Zhang, Y., et al, Org. Lett. 7, 3037 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Phenanthrene
Naphthopyran
Naphthalene
Pyran
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.33	ALOGPS
logP	9.83	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.56	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	175.19 m³·mol⁻¹	ChemAxon
Polarizability	70.7 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12165164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu XX, Shang L, Huang C, Feng XS, Li W, Sha Y, Huang J, Wang JH: Four new diterpenoids isolated from the Euphorbia rapulum. J Asian Nat Prod Res. 2016 Sep;18(9):823-30. doi: 10.1080/10286020.2016.1170813. Epub 2016 Apr 19. [PubMed:27089930 ]
Chen JD, Yi RZ, Lin YM, Feng DQ, Zhou HC, Wang ZC: Characterization of terpenoids from the root of Ceriops tagal with antifouling activity. Int J Mol Sci. 2011;12(10):6517-28. doi: 10.3390/ijms12106517. Epub 2011 Oct 6. [PubMed:22072902 ]
Zhang, Y., et al. (2005). Zhang, Y., et al, Org. Lett. 7, 3037 (2005). Org. Lett..

Showing NP-Card for tagalsin I (NP0038914)

MOL for NP0038914 (tagalsin I)

3D MOL for NP0038914 (tagalsin I)

3D SDF for NP0038914 (tagalsin I)

3D-SDF for NP0038914 (tagalsin I)

PDB for NP0038914 (tagalsin I)

3D PDB for NP0038914 (tagalsin I)

SMILES for NP0038914 (tagalsin I)

INCHI for NP0038914 (tagalsin I)

Structure for NP0038914 (tagalsin I)

3D Structure for NP0038914 (tagalsin I)