NP-MRD: Showing NP-Card for 3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E (NP0034055)

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Record Information

Version

2.0

Created at

2021-06-20 17:53:46 UTC

Updated at

2021-06-30 00:04:11 UTC

NP-MRD ID

NP0034055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E

Provided By

JEOL Database JEOL Logo

Description

3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E is found in Swietenia macrophylla. 3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E was first documented in 2008 (da Silva, M. N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119533D          

101109  0  0  0  0            999 V2000
    1.8826    6.7562   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    6.7823   -0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8343    5.6802    0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3448    5.9724    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    4.2607    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0657    3.8550   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    2.3916   -0.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9610    2.5514   -3.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.4500   -2.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7132   -1.1235   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.7624   -2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -2.3459   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101109  0  0  0  0  0  0  0  0999 V2000
    1.8826    6.7562   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119533D          

101109  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0034055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]1(O[H])[C@@]1([H])O[C@@]4(O[C@]11C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(O4)[C@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H46O14/c1-8-21(2)41-53-33-39(47)32(52-30(44)23-12-10-9-11-13-23)35(5)20-37(39,46)36(6,28(35)27(31(45)48-7)50-22(3)42)38(54-41)16-15-34(4)25(40(33,38)55-41)18-26(43)51-29(34)24-14-17-49-19-24/h9-14,17-19,21,27-29,32-33,46-47H,8,15-16,20H2,1-7H3/t21-,27-,28+,29+,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1

> <INCHI_KEY>
RYKNDFQXVHJVGZ-ITUGKWRDSA-N

> <FORMULA>
C41H46O14

> <MOLECULAR_WEIGHT>
762.805

> <EXACT_MASS>
762.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.46202118989125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl benzoate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.730914964666668

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.831083453786711

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.73682874281105

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86278142750332

> <JCHEM_POLAR_SURFACE_AREA>
186.48999999999995

> <JCHEM_REFRACTIVITY>
186.5758

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101109  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       1.883   6.756  -1.669  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.300   6.782  -0.264  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.834   5.680   0.675  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.345   5.972   2.102  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.443   4.261   0.253  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.066   3.855  -0.971  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.984   2.392  -0.914  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.249   1.964  -2.190  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.961   2.551  -3.312  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.058   0.450  -2.480  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.577  -0.477  -1.530  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.713  -1.123  -1.908  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.479  -0.762  -2.783  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.906  -2.346  -1.087  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.847  -2.947  -0.391  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.076  -4.088   0.380  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.356  -4.636   0.451  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.408  -4.051  -0.253  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.185  -2.910  -1.025  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.497   0.290  -2.536  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.881  -1.011  -3.226  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.851   1.542  -3.321  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.220   2.482  -2.285  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.325   3.821  -2.714  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.994   2.152  -0.962  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.360   2.902  -1.006  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.109   0.567  -1.100  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.522  -0.030  -0.827  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.401   0.265  -1.912  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.728   0.182  -1.615  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.548   0.485  -2.830  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.184  -0.094  -0.515  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.395  -1.527  -0.475  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.650  -1.949   0.405  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.171  -2.311  -1.272  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.101  -3.706  -0.975  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.181   2.651   0.311  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.919   2.497   1.660  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.762   1.118   2.292  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.707   0.717   2.562  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.249   1.542   3.758  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.596   0.975   1.334  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.719   0.241   1.213  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.121  -0.796   2.185  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.266  -1.228   2.187  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.184  -1.204   3.066  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.808  -0.820   2.856  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.025  -1.303   4.010  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.333  -1.354   5.390  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.746  -1.883   6.057  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.743  -2.175   5.186  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.298  -1.837   3.950  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.284   2.155   0.438  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.860   3.268   1.180  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.026   4.088   0.141  0.00  0.00           O+0
HETATM   56  H   UNK     0       2.975   6.706  -1.644  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.599   7.667  -2.207  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.504   5.911  -2.248  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.538   7.761   0.172  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.206   6.732  -0.328  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.930   5.745   0.689  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.253   5.926   2.167  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.659   6.971   2.423  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.760   5.256   2.818  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.025   2.055  -0.933  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.336   3.393  -2.975  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.454   0.224  -3.482  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.841  -2.542  -0.436  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.258  -4.546   0.932  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.537  -5.518   1.061  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.407  -4.477  -0.190  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.015  -2.457  -1.563  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.362  -1.110  -4.187  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.607  -1.879  -2.620  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.950  -1.062  -3.449  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.920   1.694  -3.483  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.369   1.607  -4.304  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.263   3.914  -3.487  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.042   2.585  -0.214  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.893   2.763  -1.950  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.227   3.984  -0.894  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.436   0.112  -0.370  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.915   0.430   0.089  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.610   0.403  -2.580  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.346   1.504  -3.168  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.319  -0.235  -3.619  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.427  -3.896   0.053  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.777  -4.231  -1.656  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.085  -4.080  -1.135  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.559   3.257   2.367  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.983   2.729   1.567  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.326   1.117   3.234  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.248   0.371   1.664  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.284   2.614   3.543  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.264   1.243   4.041  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.614   1.425   4.643  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.474   0.431   0.459  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.470  -1.379   1.971  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.268  -1.046   5.837  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.949  -2.110   7.095  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.989  -2.032   3.140  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1   59   60                                             
CONECT    3    5    2    4   61                                             
CONECT    4    3   62   63   64                                             
CONECT    5    6   54   55    3                                             
CONECT    6    7    5                                                       
CONECT    7    6   53    8   65                                             
CONECT    8    9    7   10   23                                             
CONECT    9    8   66                                                       
CONECT   10   11   20    8   67                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   68                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18   70                                                  
CONECT   18   17   19   71                                                  
CONECT   19   18   14   72                                                  
CONECT   20   22   21   27   10                                             
CONECT   21   20   73   74   75                                             
CONECT   22   20   23   76   77                                             
CONECT   23   22   24    8   25                                             
CONECT   24   23   78                                                       
CONECT   25   26   37   27   23                                             
CONECT   26   25   79   80   81                                             
CONECT   27   28   20   25   82                                             
CONECT   28   27   33   29   83                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   84   85   86                                             
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   87   88   89                                             
CONECT   37   38   53   55   25                                             
CONECT   38   37   39   90   91                                             
CONECT   39   38   40   92   93                                             
CONECT   40   39   47   42   41                                             
CONECT   41   40   94   95   96                                             
CONECT   42   53   43   40                                                  
CONECT   43   42   44   97                                                  
CONECT   44   45   43   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   48   40   46   98                                             
CONECT   48   47   52   49                                                  
CONECT   49   50   48   99                                                  
CONECT   50   51   49  100                                                  
CONECT   51   52   50                                                       
CONECT   52   48   51  101                                                  
CONECT   53   37   42   54    7                                             
CONECT   54    5   53                                                       
CONECT   55    5   37                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    7                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
CONECT   98   47                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   52                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  218    0
END

RDKit          3D

101109  0  0  0  0  0  0  0  0999 V2000
    1.8826    6.7562   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    6.7823   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    5.6802    0.6753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3448    5.9724    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    4.2607    0.2527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0657    3.8550   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    2.3916   -0.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2489    1.9635   -2.1897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9610    2.5514   -3.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.4500   -2.4802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5774   -0.4774   -1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -1.1235   -1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -0.7624   -2.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058   -2.3459   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472   -2.9473   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -4.0877    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -4.6357    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083   -4.0510   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850   -2.9098   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    0.2895   -2.5358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8810   -1.0106   -3.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    1.5418   -3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204    2.4816   -2.2854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3254    3.8210   -2.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    2.1518   -0.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3603    2.9022   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.5673   -1.1000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5218   -0.0300   -0.8266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4012    0.2646   -1.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    0.1818   -1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480    0.4850   -2.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842   -0.0935   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953   -1.5273   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.9491    0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -2.3105   -1.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014   -3.7058   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    2.6511    0.3109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9192    2.4971    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    1.1183    2.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    0.7167    2.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    1.5422    3.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.9746    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    0.2408    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.7963    2.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2276    2.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -1.2041    3.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -0.8196    2.8556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0248   -1.3031    4.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -1.3542    5.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -1.8828    6.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.1751    5.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.8368    3.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843    2.1551    0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8598    3.2684    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    4.0884    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    6.7058   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    7.6670   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    5.9109   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    7.7609    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    6.7318   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    5.7445    0.6889 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

C₄₁H₄₆O₁₄

Average Mass

762.8050 Da

Monoisotopic Mass

762.28876 Da

IUPAC Name

(1S,4R,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-19-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-12-[(2R)-butan-2-yl]-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]1(O[H])[C@@]1([H])O[C@@]4(O[C@]11C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(O4)[C@]2(C([H])([H])[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H46O14/c1-8-21(2)41-53-33-39(47)32(52-30(44)23-12-10-9-11-13-23)35(5)20-37(39,46)36(6,28(35)27(31(45)48-7)50-22(3)42)38(54-41)16-15-34(4)25(40(33,38)55-41)18-26(43)51-29(34)24-14-17-49-19-24/h9-14,17-19,21,27-29,32-33,46-47H,8,15-16,20H2,1-7H3/t21-,27-,28+,29+,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1

InChI Key

RYKNDFQXVHJVGZ-ITUGKWRDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Swietenia macrophylla	JEOL database	da Silva, M. N., et al, J. Nat. Prod. 71, 1983 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.48	ALOGPS
logP	4.73	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	186.49 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	186.58 m³·mol⁻¹	ChemAxon
Polarizability	76.46 Å³	ChemAxon
Number of Rings	9	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

da Silva, M. N., et al. (2008). da Silva, M. N., et al, J. Nat. Prod. 71, 1983 (2008). J. Nat. Prod..

Showing NP-Card for 3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E (NP0034055)

MOL for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

3D MOL for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

3D SDF for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

3D-SDF for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

PDB for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

3D PDB for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

SMILES for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

INCHI for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

Structure for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)

3D Structure for NP0034055 (3beta-O-destigloyl-3beta-O-benzoyl-6-O-acetylswietephragmin E)