NP-MRD: Showing NP-Card for segetanin B (NP0038880)

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Record Information

Version

2.0

Created at

2021-06-20 21:27:20 UTC

Updated at

2021-06-30 00:11:54 UTC

NP-MRD ID

NP0038880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

segetanin B

Provided By

JEOL Database JEOL Logo

Description

segetanin B is found in Euphorbia paralias. segetanin B was first documented in 2007 (Barile, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123273D          

104108  0  0  0  0            999 V2000
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M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123273D          

104108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])[C@]3(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])([C@@]1([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])[C@@]3([H])OC(=O)C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O17/c1-18-15-37(48)26(27(18)55-31(47)24-13-11-10-12-14-24)30(54-25(45)16-50-19(2)40)39(56-23(6)44)17-38(49)28(29(46)35(7,8)32(38)51-20(3)41)36(9,33(37)52-21(4)42)34(39)53-22(5)43/h10-14,18,26-28,30,32-34,48-49H,15-17H2,1-9H3/t18-,26+,27-,28+,30+,32-,33+,34-,36-,37+,38-,39+/m0/s1

> <INCHI_KEY>
OKUOZMUXYVGYRY-KWTSXSCISA-N

> <FORMULA>
C39H48O17

> <MOLECULAR_WEIGHT>
788.796

> <EXACT_MASS>
788.289150086

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.95731449691738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9S,10R,13S,14S,16S)-1,8,13,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7,14-dihydroxy-5,9,12,12-tetramethyl-11-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.2416685799999994

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.875384414770565

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.273334982816536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.498065621733815

> <JCHEM_POLAR_SURFACE_AREA>
241.62999999999994

> <JCHEM_REFRACTIVITY>
183.98330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9S,10R,13S,14S,16S)-1,8,13,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7,14-dihydroxy-5,9,12,12-tetramethyl-11-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -2.7747    2.0968   -7.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    1.0854   -6.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 94  1  1
 11 64  1  6
 23 74  1  0
 23 75  1  0
 21 70  1  6
  9 62  1  6
 43 91  1  0
 43 92  1  0
 26 77  1  1
 25 76  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 45 93  1  0
 52 98  1  0
 52 99  1  0
 52100  1  0
 53101  1  0
 53102  1  0
 53103  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  6
 36 85  1  0
 36 86  1  0
 36 87  1  0
  5 60  1  0
  5 61  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
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      -2.775   2.097  -7.332  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.939   1.085  -6.611  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.735   0.940  -6.768  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.716   0.348  -5.771  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.983  -0.592  -4.981  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.188   0.069  -3.863  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.267   1.246  -3.533  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.392  -0.855  -3.248  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.420  -0.341  -2.178  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.436  -1.504  -1.754  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.415  -1.930  -2.865  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.015  -0.769  -3.444  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.342  -0.847  -4.757  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.217  -1.833  -5.467  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.903   0.448  -5.229  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.386   0.522  -6.542  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.920   1.716  -7.030  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.972   2.843  -6.210  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.490   2.778  -4.903  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.957   1.585  -4.411  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.428  -2.853  -2.132  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.897  -2.602  -2.456  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.131  -2.712  -0.613  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.359  -1.384  -0.463  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.345  -0.353  -0.649  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.716  -1.163   1.011  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.976  -2.321   1.446  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.608  -3.174   2.301  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.656  -4.234   2.763  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.784  -3.112   2.626  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.852   0.203   1.276  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.665   1.121   2.210  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.722   0.850  -0.102  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.432   2.279  -0.019  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.960   3.105  -0.974  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.486   4.508  -0.749  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.707   2.764  -1.876  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.384   0.023  -0.903  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.698  -1.347  -0.383  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.670  -2.151  -0.911  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.672  -3.474  -0.205  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.435  -1.863  -1.817  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.691   0.768  -0.536  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.735   0.880   1.065  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.595   2.270   1.413  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.028   0.435   1.798  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.459  -0.836   1.276  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.810  -1.028   1.239  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.129  -2.352   0.619  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.649  -0.243   1.654  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.604   0.348   3.315  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.950   1.624   4.089  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.174  -0.871   4.047  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.075   0.199   3.228  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.331   0.117   4.198  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.630   0.014   1.799  0.00  0.00           C+0
HETATM   57  H   UNK     0      -2.133   2.703  -7.979  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.262   2.757  -6.611  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.517   1.589  -7.953  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.318  -1.188  -5.616  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.715  -1.264  -4.524  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.981   0.508  -2.582  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.832  -2.413  -1.614  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.863  -2.498  -3.625  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.344  -0.351  -7.191  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.290   1.768  -8.051  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.382   3.774  -6.591  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.519   3.658  -4.265  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.579   1.561  -3.390  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.205  -3.894  -2.405  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.095  -2.764  -3.519  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.536  -3.293  -1.896  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.206  -1.584  -2.199  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.507  -3.560  -0.305  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.049  -2.735  -0.017  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.103  -0.529  -0.060  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.593  -1.052   1.663  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.422  -4.905   1.934  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.255  -3.772   3.153  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.119  -4.810   3.569  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.915   0.612   3.146  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.610   1.419   1.742  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.118   2.035   2.463  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.680   0.858  -0.592  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.929   5.165  -1.504  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.602   4.551  -0.843  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.801   4.852   0.240  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.722  -3.986  -0.375  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.846  -3.326   0.863  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.479  -4.095  -0.604  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.591   0.262  -0.885  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.723   1.765  -0.988  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.772   2.612   1.022  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.804   1.199   1.657  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.200  -2.551   0.721  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.874  -2.336  -0.443  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.585  -3.147   1.135  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.638   1.544   5.137  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.030   1.807   4.075  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.453   2.510   3.686  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.865  -1.810   3.575  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.268  -0.841   4.080  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.813  -0.911   5.082  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.891  -1.043   1.689  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   60   61                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9    8   10   38   62                                             
CONECT   10   11   24    9   63                                             
CONECT   11   10   21   12   64                                             
CONECT   12   13   11                                                       
CONECT   13   15   14   12                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   65                                                  
CONECT   17   16   18   66                                                  
CONECT   18   19   17   67                                                  
CONECT   19   20   18   68                                                  
CONECT   20   15   19   69                                                  
CONECT   21   23   11   22   70                                             
CONECT   22   21   71   72   73                                             
CONECT   23   24   21   74   75                                             
CONECT   24   10   23   26   25                                             
CONECT   25   24   76                                                       
CONECT   26   27   24   31   77                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   78   79   80                                             
CONECT   30   28                                                            
CONECT   31   32   33   26   56                                             
CONECT   32   31   81   82   83                                             
CONECT   33   38   34   31   84                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35   85   86   87                                             
CONECT   37   35                                                            
CONECT   38   33    9   43   39                                             
CONECT   39   40   38                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   88   89   90                                             
CONECT   42   40                                                            
CONECT   43   38   44   91   92                                             
CONECT   44   45   56   46   43                                             
CONECT   45   44   93                                                       
CONECT   46   47   44   51   94                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   95   96   97                                             
CONECT   50   48                                                            
CONECT   51   52   53   46   54                                             
CONECT   52   51   98   99  100                                             
CONECT   53   51  101  102  103                                             
CONECT   54   56   55   51                                                  
CONECT   55   54                                                            
CONECT   56   54   44  104   31                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   49                                                            
CONECT   96   49                                                            
CONECT   97   49                                                            
CONECT   98   52                                                            
CONECT   99   52                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
CONECT  103   53                                                            
CONECT  104   56                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  216    0
END

RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -2.7747    2.0968   -7.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    1.0854   -6.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.9402   -6.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    0.3478   -5.7715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.5915   -4.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    0.0690   -3.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    1.2462   -3.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -0.8545   -3.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -0.3408   -2.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4358   -1.5042   -1.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4147   -1.9300   -2.8652 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0152   -0.7687   -3.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -0.8466   -4.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -1.8327   -5.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.4478   -5.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5217   -6.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    1.7162   -7.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4897    2.7781   -4.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    1.5845   -4.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -2.8533   -2.1319 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8970   -2.6018   -2.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309   -2.7122   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.3844   -0.4628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3450   -0.3532   -0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -1.1630    1.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9755   -2.3211    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -3.1736    2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -4.2338    2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -3.1117    2.6255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    0.2027    1.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6646    1.1209    2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.8497   -0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4318    2.2793   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    3.1050   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    4.5084   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    2.7637   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838    0.0232   -0.9031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6983   -1.3469   -0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.1508   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -3.4735   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.8626   -1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907    0.7680   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.8800    1.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5952    2.2699    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.4349    1.7975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4589   -0.8364    1.2756 O   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

C₃₉H₄₈O₁₇

Average Mass

788.7960 Da

Monoisotopic Mass

788.28915 Da

IUPAC Name

(1R,2R,3R,4S,5S,7R,8R,9S,10R,13S,14S,16S)-1,8,13,16-tetrakis(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7,14-dihydroxy-5,9,12,12-tetramethyl-11-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])([H])[C@]3(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])([C@@]1([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])[C@@]3([H])OC(=O)C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C39H48O17/c1-18-15-37(48)26(27(18)55-31(47)24-13-11-10-12-14-24)30(54-25(45)16-50-19(2)40)39(56-23(6)44)17-38(49)28(29(46)35(7,8)32(38)51-20(3)41)36(9,33(37)52-21(4)42)34(39)53-22(5)43/h10-14,18,26-28,30,32-34,48-49H,15-17H2,1-9H3/t18-,26+,27-,28+,30+,32-,33+,34-,36-,37+,38-,39+/m0/s1

InChI Key

OKUOZMUXYVGYRY-KWTSXSCISA-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
Euphorbia paralias	JEOL database	Barile, E., et al, Org. Lett. 9, 3603 (2007)

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	2.36	ALOGPS
logP	1.24	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	241.63 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	183.98 m³·mol⁻¹	ChemAxon
Polarizability	77.96 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

Barile, E., et al. (2007). Barile, E., et al, Org. Lett. 9, 3603 (2007). Org. Lett..

Showing NP-Card for segetanin B (NP0038880)

MOL for NP0038880 (segetanin B)

3D MOL for NP0038880 (segetanin B)

3D SDF for NP0038880 (segetanin B)

3D-SDF for NP0038880 (segetanin B)

PDB for NP0038880 (segetanin B)

3D PDB for NP0038880 (segetanin B)

SMILES for NP0038880 (segetanin B)

INCHI for NP0038880 (segetanin B)

Structure for NP0038880 (segetanin B)

3D Structure for NP0038880 (segetanin B)