NP-MRD: Showing NP-Card for (16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+ (NP0036354)

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Record Information

Version

2.0

Created at

2021-06-20 19:32:58 UTC

Updated at

2021-06-30 00:07:58 UTC

NP-MRD ID

NP0036354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+

Provided By

JEOL Database JEOL Logo

Description

(16Alpha,20R,22S,23S)-16,23:22,25-Diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+ is found in Machilus yaoshansis. (16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+ was first documented in 2011 (Gan, M., et al.). Based on a literature review very few articles have been published on (16alpha,20R,22S,23S)-16,23:22,25-Diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121323D          

101107  0  0  0  0            999 V2000
   -2.9734    1.7076   -4.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    0.5215   -5.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6605    0.4527   -6.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.5804   -4.7491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2830   -0.3032   -3.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5800   -0.8760   -3.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    0.4922   -2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320   -0.3315   -1.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1570    1.3427   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    0.0941    1.9960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0250    1.3682    2.7833 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121323D          

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M  END
> <DATABASE_ID>
NP0036354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]6([H])O[C@@]7(O[H])C([H])([H])C(O[C@@]7(O[H])[C@@](O[H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O13/c1-29(2)15-35(44)36(45,49-29)34(8,43)26-19(48-35)12-31(5)21-10-9-16-17(33(21,7)22(38)13-32(26,31)6)11-18(27(42)30(16,3)4)46-28-25(41)24(40)23(39)20(14-37)47-28/h9,11,17,19-21,23-26,28,37,39-41,43-45H,10,12-15H2,1-8H3/t17-,19-,20-,21+,23-,24+,25-,26+,28-,31+,32-,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
ANFGZMJFIDODOI-JOWNWPMHSA-N

> <FORMULA>
C36H52O13

> <MOLECULAR_WEIGHT>
692.799

> <EXACT_MASS>
692.340791734

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.77791556255659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,22-dioxahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]tetracosa-4,8-diene-7,12-dione

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.0304827329999984

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.91860636500879

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.211431563528532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923571073396

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
172.57530000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,22-dioxahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]tetracosa-4,8-diene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
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 37 89  1  0
 37 90  1  0
 46100  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      -2.973   1.708  -4.662  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.783   0.522  -5.189  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.660   0.453  -6.712  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.247   0.580  -4.749  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.283  -0.303  -3.515  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.580  -0.876  -3.384  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.997   0.492  -2.362  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.632  -0.332  -1.262  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.432   0.442   0.060  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.955   0.175   0.464  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.157   1.343  -0.200  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.672   0.094   1.996  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.025   1.368   2.783  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.892   2.312   3.025  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.588   2.053   2.810  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.122   0.679   2.319  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.167   0.269   3.011  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.938   1.038   3.791  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.053   0.485   4.399  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.261   1.247   4.233  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.549   1.473   2.846  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.767   2.224   2.661  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.933   2.470   1.157  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.756   3.100   0.644  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.969   1.460   3.229  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.168   2.228   3.118  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.721   1.125   4.700  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.796   0.300   5.179  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.385   0.408   4.876  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.170   0.195   6.281  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.546   2.468   4.019  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.067   3.102   4.937  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.527   3.092   3.046  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.242   3.436   1.725  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.038   4.426   3.655  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.232  -0.441   2.362  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.337  -1.054   3.790  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.775  -1.576   1.398  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.012  -2.452   1.771  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.211  -1.560  -0.066  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.704  -1.256  -0.172  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.461  -2.428   0.526  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.285  -1.017  -1.586  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.561  -2.100  -2.644  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.290  -2.860  -3.039  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.480  -3.080  -2.134  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.207  -1.386  -3.885  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.792  -2.397  -4.728  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.209  -0.679  -4.641  0.00  0.00           O+0
HETATM   50  H   UNK     0      -3.346   2.657  -5.060  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.003   1.758  -3.570  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.916   1.608  -4.934  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.167  -0.437  -7.105  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.091   1.338  -7.190  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.611   0.367  -7.015  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.905   0.168  -5.525  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.586   1.604  -4.556  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.176  -0.116  -3.258  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.444  -1.049  -1.088  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.110   0.037   0.822  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.667   1.506  -0.045  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.485   1.550  -1.223  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.315   2.286   0.332  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.086   1.166  -0.259  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.397  -0.640   2.373  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.838   1.910   2.287  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.421   1.082   3.767  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.214   3.282   3.399  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.177   0.804   1.273  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.507  -0.753   2.844  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.181   2.198   4.770  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.647   3.198   3.153  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.056   1.527   0.614  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.790   3.116   0.944  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.017   2.556   0.974  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.128   0.529   2.671  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.831   1.751   3.659  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.754   2.036   5.311  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.501  -0.013   6.059  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.430  -0.587   4.416  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.246  -0.112   6.372  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.702   2.562   1.252  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.051   4.157   1.894  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.546   3.874   1.001  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.442   4.272   4.629  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.874   5.117   3.821  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.671   4.938   2.994  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.566  -0.295   4.545  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.417  -1.558   4.103  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.124  -1.816   3.830  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.993  -2.549  -0.480  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.585  -0.851  -0.614  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.544  -2.285   0.557  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.264  -3.374   0.010  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.142  -2.591   1.560  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.619  -0.309  -2.096  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.958  -3.519  -2.232  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.479  -3.517  -3.896  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.471  -2.184  -3.302  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.740  -3.620  -2.908  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.756  -2.238  -4.680  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4   49    1    3                                             
CONECT    3    2   53   54   55                                             
CONECT    4    5    2   56   57                                             
CONECT    5    7   47    4    6                                             
CONECT    6    5   58                                                       
CONECT    7    5    8                                                       
CONECT    8    9   43    7   59                                             
CONECT    9   10    8   60   61                                             
CONECT   10   12   41    9   11                                             
CONECT   11   10   62   63   64                                             
CONECT   12   10   36   13   65                                             
CONECT   13   14   12   66   67                                             
CONECT   14   15   13   68                                                  
CONECT   15   33   16   14                                                  
CONECT   16   17   15   36   69                                             
CONECT   17   18   16   70                                                  
CONECT   18   31   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   29   21   19   71                                             
CONECT   21   22   20                                                       
CONECT   22   25   21   23   72                                             
CONECT   23   24   22   73   74                                             
CONECT   24   23   75                                                       
CONECT   25   27   22   26   76                                             
CONECT   26   25   77                                                       
CONECT   27   29   25   28   78                                             
CONECT   28   27   79                                                       
CONECT   29   20   27   30   80                                             
CONECT   30   29   81                                                       
CONECT   31   18   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   15   34   35                                             
CONECT   34   33   82   83   84                                             
CONECT   35   33   85   86   87                                             
CONECT   36   16   12   37   38                                             
CONECT   37   36   88   89   90                                             
CONECT   38   40   39   36                                                  
CONECT   39   38                                                            
CONECT   40   41   38   91   92                                             
CONECT   41   40   10   43   42                                             
CONECT   42   41   93   94   95                                             
CONECT   43   41    8   44   96                                             
CONECT   44   43   47   45   46                                             
CONECT   45   44   97   98   99                                             
CONECT   46   44  100                                                       
CONECT   47   44    5   49   48                                             
CONECT   48   47  101                                                       
CONECT   49    2   47                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    6                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   48                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -2.9734    1.7076   -4.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    0.5215   -5.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6605    0.4527   -6.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    0.5804   -4.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.3032   -3.5154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5800   -0.8760   -3.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    0.4922   -2.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320   -0.3315   -1.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4318    0.4417    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    0.1752    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1570    1.3427   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    0.0941    1.9960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0250    1.3682    2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.3121    3.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    2.0525    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    0.6794    2.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1671    0.2687    3.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.0380    3.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    0.4846    4.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    1.2470    4.2334 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5487    1.4727    2.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    2.2235    2.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9328    2.4702    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    3.1001    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    1.4603    3.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1682    2.2277    3.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    1.1247    4.7000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7956    0.3001    5.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846    0.4077    4.8759 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1705    0.1945    6.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    2.4679    4.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    3.1024    4.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    3.0921    3.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2425    3.4356    1.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    4.4261    3.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321   -0.4414    2.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3371   -1.0541    3.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -1.5757    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.4523    1.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -1.5595   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.2556   -0.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4607   -2.4282    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845   -1.0172   -1.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5606   -2.0999   -2.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2904   -2.8600   -3.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -3.0798   -2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -1.3861   -3.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7923   -2.3974   -4.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086   -0.6786   -4.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.6570   -5.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    1.7582   -3.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.6081   -4.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1665   -0.4365   -7.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907    1.3383   -7.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    0.3666   -7.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    0.1676   -5.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5863    1.6042   -4.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1760   -0.1164   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(16a,20R,22S,23S)-16,23:22,25-Diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-b-D-glucopyranoside	Generator
(16Α,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₆H₅₂O₁₃

Average Mass

692.7990 Da

Monoisotopic Mass

692.34079 Da

IUPAC Name

(1S,2S,10R,11R,14R,15R,16R,17S,21S,23R)-16,17,21-trihydroxy-1,6,6,11,14,16,19,19-octamethyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18,22-dioxahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]tetracosa-4,8-diene-7,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]6([H])O[C@@]7(O[H])C([H])([H])C(O[C@@]7(O[H])[C@@](O[H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H52O13/c1-29(2)15-35(44)36(45,49-29)34(8,43)26-19(48-35)12-31(5)21-10-9-16-17(33(21,7)22(38)13-32(26,31)6)11-18(27(42)30(16,3)4)46-28-25(41)24(40)23(39)20(14-37)47-28/h9,11,17,19-21,23-26,28,37,39-41,43-45H,10,12-15H2,1-8H3/t17-,19-,20-,21+,23-,24+,25-,26+,28-,31+,32-,33+,34-,35+,36+/m1/s1

InChI Key

ANFGZMJFIDODOI-JOWNWPMHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Machilus yaoshansis	JEOL database	Gan, M., et al, J. Nat. Prod. 74, 2431 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
21-oxosteroid
Diterpenoid
3-oxo-delta-1-steroid
3-oxosteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
14-alpha-methylsteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
Delta-1-steroid
Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Cyclohexenone
3-furanone
Monosaccharide
Oxane
Vinylogous ester
Cyclic alcohol
Dihydrofuran
Cyclic ketone
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Carbonyl group
Alcohol
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:68914 )
monosaccharide derivative (CHEBI:68914 )
furans (CHEBI:68914 )
triterpenoid saponin (CHEBI:68914 )

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	1.43	ALOGPS
logP	1.03	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	172.58 m³·mol⁻¹	ChemAxon
Polarizability	72.78 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28482755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68908

Good Scents ID

Not Available

References

General References

Gan, M., et al. (2011). Gan, M., et al, J. Nat. Prod. 74, 2431 (2011). J. Nat. Prod..

Showing NP-Card for (16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+ (NP0036354)

MOL for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

3D MOL for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

3D SDF for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

3D-SDF for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

PDB for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

3D PDB for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

SMILES for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

INCHI for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

Structure for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)

3D Structure for NP0036354 ((16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbit+)