NP-MRD: Showing NP-Card for 6-O-acetylswietephragmin E (NP0034054)

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Record Information

Version

2.0

Created at

2021-06-20 17:53:43 UTC

Updated at

2021-06-30 00:04:11 UTC

NP-MRD ID

NP0034054

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-O-acetylswietephragmin E

Provided By

JEOL Database JEOL Logo

Description

6-O-acetylswietephragmin E is found in Swietenia macrophylla. 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          

101108  0  0  0  0            999 V2000
   -0.4043   -3.8209    4.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -3.8023    3.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -4.3405    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -5.0836    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -4.2452    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.0615   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -3.1251    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -3.1071   -0.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2812   -2.1510   -1.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1970   -2.9738   -3.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3119   -0.5204   -2.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.8396   -2.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    1.7790   -3.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5853    1.4082   -3.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5023    2.3975   -3.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    1.2018   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4185    1.2462    4.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.9621    5.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9175   -0.9711   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684   -0.2715   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2205    0.5818    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.4212    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5213    2.0097   -4.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    0.4079   -3.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202119533D          

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M  END
> <DATABASE_ID>
NP0034054

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[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/C39H48O14/c1-10-19(3)28(42)50-30-33(7)18-35(44)34(8,26(33)25(29(43)46-9)48-21(5)40)36-14-13-32(6)23(16-24(41)49-27(32)22-12-15-47-17-22)38(36)31(37(30,35)45)51-39(52-36,53-38)20(4)11-2/h10,12,15-17,20,25-27,30-31,44-45H,11,13-14,18H2,1-9H3/b19-10+/t20-,25-,26+,27+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1

> <INCHI_KEY>
KSEZWHNEWCMXKZ-BXOKOVGASA-N

> <FORMULA>
C39H48O14

> <MOLECULAR_WEIGHT>
740.799

> <EXACT_MASS>
740.304406226

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.62405583701107

> <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 (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.448552350666667

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.831084439686869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7368444505672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8627768164007086

> <JCHEM_POLAR_SURFACE_AREA>
186.48999999999998

> <JCHEM_REFRACTIVITY>
180.58360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-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 (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101108  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      -0.404  -3.821   4.532  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.434  -3.802   3.036  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.471  -4.340   2.194  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.714  -5.084   2.585  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.271  -4.245   0.717  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.721  -5.061  -0.069  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.434  -3.125   0.386  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.954  -3.107  -0.942  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.281  -2.151  -1.962  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.197  -2.974  -3.052  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.891  -1.262  -1.530  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.312  -0.520  -2.730  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.245   0.840  -2.309  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.090   1.779  -3.174  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.591   1.781  -4.624  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.585   1.408  -3.087  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.502   2.397  -3.794  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.146   1.202  -2.314  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.663   0.645  -1.056  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.965   1.865  -0.160  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.999   1.535   1.326  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.314   0.917   1.864  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.406   2.015   1.944  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.811  -0.220   0.956  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.577  -1.178   1.510  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.930  -1.214   2.942  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.799  -1.975   3.347  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.264  -0.371   3.757  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.071   0.285   3.277  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.419   1.246   4.327  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.362   1.962   5.285  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.517   2.701   6.039  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.789   2.489   5.622  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.726   1.604   4.596  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.587  -0.116  -0.538  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.622   0.821  -0.946  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.922  -0.239  -1.444  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.985   0.686  -2.114  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.502  -1.164  -0.275  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.884  -0.727   0.295  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.918  -0.971  -0.668  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.068  -0.272  -0.459  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.108  -0.678  -1.456  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.221   0.582   0.403  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.227  -1.421   1.628  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.195  -2.148   1.810  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.307  -1.108   2.588  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.606  -1.676   3.867  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.438  -2.613  -0.917  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.351  -3.684  -0.340  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.646  -2.359  -2.407  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.509  -1.338  -2.487  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.338  -0.866  -3.808  0.00  0.00           O+0
HETATM   54  H   UNK     0      -0.328  -2.798   4.912  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.336  -4.253   4.910  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.420  -4.402   4.949  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.312  -3.308   2.627  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.978  -4.957   3.638  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.593  -6.155   2.394  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.572  -4.725   2.005  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.959  -4.125  -1.358  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.279  -2.372  -3.820  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.763  -1.862  -1.252  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.968   2.796  -2.778  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.105   2.541  -5.219  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.752   0.809  -5.102  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.521   2.010  -4.674  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.753   0.408  -3.505  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.889   1.365  -2.034  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.331   3.418  -3.436  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.357   2.379  -4.878  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.549   2.142  -3.599  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.215   2.649  -0.336  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.903   2.351  -0.442  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.222   2.463   1.866  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.839   0.869   1.529  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.656   2.428   0.962  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.339   1.638   2.377  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.077   2.860   2.558  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.075  -1.946   0.930  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.691  -0.503   3.194  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.437   1.933   5.408  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.403   3.386   6.867  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.681   1.336   4.165  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.780   0.130  -2.617  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.470   1.354  -1.399  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.537   1.323  -2.886  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.802  -1.146   0.564  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.841   0.346   0.521  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.292  -1.753  -1.382  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.042  -0.151  -1.242  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.777  -0.413  -2.464  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.535  -1.252   4.261  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.672  -2.766   3.802  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.792  -1.422   4.551  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.408  -3.444  -0.480  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.186  -4.647  -0.838  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.160  -3.836   0.727  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.475  -3.238  -3.040  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.631  -1.968  -2.670  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.761  -0.077  -3.771  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1   57                                                  
CONECT    3    5    4    2                                                  
CONECT    4    3   58   59   60                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7   49    9   61                                             
CONECT    9   10   11    8   52                                             
CONECT   10    9   62                                                       
CONECT   11   12   35    9   63                                             
CONECT   12   11   13                                                       
CONECT   13   12   36   18   14                                             
CONECT   14   13   16   15   64                                             
CONECT   15   14   65   66   67                                             
CONECT   16   14   17   68   69                                             
CONECT   17   16   70   71   72                                             
CONECT   18   13   19                                                       
CONECT   19   20   35   18   37                                             
CONECT   20   19   21   73   74                                             
CONECT   21   20   22   75   76                                             
CONECT   22   21   29   24   23                                             
CONECT   23   22   77   78   79                                             
CONECT   24   35   25   22                                                  
CONECT   25   24   26   80                                                  
CONECT   26   27   25   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   30   22   28   81                                             
CONECT   30   29   34   31                                                  
CONECT   31   32   30   82                                                  
CONECT   32   33   31   83                                                  
CONECT   33   34   32                                                       
CONECT   34   30   33   84                                                  
CONECT   35   19   24   36   11                                             
CONECT   36   13   35                                                       
CONECT   37   52   38   19   39                                             
CONECT   38   37   85   86   87                                             
CONECT   39   40   49   37   88                                             
CONECT   40   39   45   41   89                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   90   91   92                                             
CONECT   44   42                                                            
CONECT   45   40   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   93   94   95                                             
CONECT   49   51   50   39    8                                             
CONECT   50   49   96   97   98                                             
CONECT   51   49   52   99  100                                             
CONECT   52   37   51   53    9                                             
CONECT   53   52  101                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   25                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   48                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
CONECT  101   53                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  216    0
END

RDKit          3D

101108  0  0  0  0  0  0  0  0999 V2000
   -0.4043   -3.8209    4.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -3.8023    3.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -4.3405    2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -5.0836    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -4.2452    0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -5.0615   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -3.1251    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -3.1071   -0.9417 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2812   -2.1510   -1.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1970   -2.9738   -3.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.2616   -1.5304 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3119   -0.5204   -2.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.8396   -2.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0898    1.7790   -3.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5910    1.7809   -4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.4082   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    2.3975   -3.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    1.2018   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    0.6447   -1.0562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9646    1.8655   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    1.5346    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    0.9167    1.8644 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4059    2.0155    1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.2198    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -1.1779    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -1.2141    2.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.9746    3.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -0.3706    3.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713    0.2851    3.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4185    1.2462    4.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.9621    5.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    2.7013    6.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    2.4885    5.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.6042    4.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -0.1157   -0.5377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6224    0.8212   -0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -0.2393   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9849    0.6862   -2.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -1.1644   -0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8842   -0.7270    0.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9175   -0.9711   -0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0684   -0.2715   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1079   -0.6782   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.5818    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.4212    1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -2.1481    1.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -1.1078    2.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -1.6756    3.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -2.6127   -0.9173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3507   -3.6838   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.3589   -2.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -1.3379   -2.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3378   -0.8660   -3.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -2.7976    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -4.2534    4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -4.4018    4.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -3.3079    2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -4.9568    3.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5719   -4.7251    2.0046 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

C₃₉H₄₈O₁₄

Average Mass

740.7990 Da

Monoisotopic Mass

740.30441 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 (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[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/C39H48O14/c1-10-19(3)28(42)50-30-33(7)18-35(44)34(8,26(33)25(29(43)46-9)48-21(5)40)36-14-13-32(6)23(16-24(41)49-27(32)22-12-15-47-17-22)38(36)31(37(30,35)45)51-39(52-36,53-38)20(4)11-2/h10,12,15-17,20,25-27,30-31,44-45H,11,13-14,18H2,1-9H3/b19-10+/t20-,25-,26+,27+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1

InChI Key

KSEZWHNEWCMXKZ-BXOKOVGASA-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	3.37	ALOGPS
logP	4.45	ChemAxon
logS	-3.6	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	180.58 m³·mol⁻¹	ChemAxon
Polarizability	74.62 Å³	ChemAxon
Number of Rings	8	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 6-O-acetylswietephragmin E (NP0034054)

MOL for NP0034054 (6-O-acetylswietephragmin E)

3D MOL for NP0034054 (6-O-acetylswietephragmin E)

3D SDF for NP0034054 (6-O-acetylswietephragmin E)

3D-SDF for NP0034054 (6-O-acetylswietephragmin E)

PDB for NP0034054 (6-O-acetylswietephragmin E)

3D PDB for NP0034054 (6-O-acetylswietephragmin E)

SMILES for NP0034054 (6-O-acetylswietephragmin E)

INCHI for NP0034054 (6-O-acetylswietephragmin E)

Structure for NP0034054 (6-O-acetylswietephragmin E)

3D Structure for NP0034054 (6-O-acetylswietephragmin E)