NP-MRD: Showing NP-Card for cucurbitacin L 2-O-beta-glucopyranoside (NP0028956)

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Record Information

Version

2.0

Created at

2021-06-19 20:42:21 UTC

Updated at

2021-06-29 23:56:02 UTC

NP-MRD ID

NP0028956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cucurbitacin L 2-O-beta-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

cucurbitacin L 2-O-beta-glucopyranoside is found in Bryonia dioica , Citrullus colocynthis (L.) , Gymnopetalum integrifolium and Trichosanthes tricuspidata. cucurbitacin L 2-O-beta-glucopyranoside was first documented in 2002 (Kanchanapoom, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122423D          

102106  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122423D          

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M  END
> <DATABASE_ID>
NP0028956

> <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@@]([H])(O[H])[C@]([H])([C@@](O[H])(C(=O)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([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/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21+,22+,25+,26-,27+,28+,30+,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
QCAZYVAEXLGYLV-OACOLRQRSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.816

> <EXACT_MASS>
678.361527179

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.25261798104857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-14-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
0.5873256083333306

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.819494098456708

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.127208068654936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6327209707902703

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
174.93430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-14-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
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 11 63  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.838   2.812   3.224  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.877   3.993   3.060  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.388   5.155   3.922  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.596   3.632   3.579  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.736   4.473   1.596  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.805   3.662   0.689  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.384   2.350   0.186  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.597   2.113   0.232  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.440   1.341  -0.530  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.963   1.994  -1.827  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.253   0.218  -0.905  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.282   0.861   0.389  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.821   0.122   1.653  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.034   1.069   2.698  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.749  -0.910   2.079  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.503  -0.554   1.237  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.799   0.607   2.008  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.516  -1.736   0.972  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.117  -2.342   2.237  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.458  -1.798   2.610  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.239  -1.023   1.832  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.825  -0.659   0.402  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.018  -0.737  -0.533  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.295  -0.894  -0.166  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.300  -0.966  -1.109  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.885  -2.279  -1.178  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.384  -2.923  -2.356  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.953  -4.219  -2.567  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.271  -4.877  -3.774  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.644  -6.244  -3.915  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.468  -4.094  -2.785  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.073  -5.375  -2.998  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.094  -3.432  -1.561  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.497  -3.240  -1.800  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.418  -2.097  -1.246  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.000  -1.615  -0.021  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.671  -0.856   1.281  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.847  -1.076   1.583  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.593  -0.452   2.304  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.049  -0.957   3.691  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.538   1.087   2.370  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.568  -1.447  -0.138  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.991  -2.832  -0.714  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.022  -0.610  -1.307  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.422  -0.711  -2.455  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.092   0.442  -1.027  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.185  -0.132  -0.125  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.854  -1.312  -0.901  0.00  0.00           C+0
HETATM   49  H   UNK     0      -6.949   2.551   4.283  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.830   3.042   2.823  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.466   1.908   2.739  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.369   5.506   3.587  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.689   6.000   3.896  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.465   4.858   4.974  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.363   2.745   3.233  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.728   4.576   1.139  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.307   5.486   1.618  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.597   4.264  -0.204  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.850   3.494   1.188  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.187   2.744  -1.642  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.794   2.497  -2.337  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.586   1.255  -2.539  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.183   0.533  -0.901  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.761   1.773   0.700  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.773  -0.389   1.474  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.327   0.555   3.476  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.553  -0.886   3.156  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.098  -1.921   1.839  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.021   1.104   1.434  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.352   0.248   2.940  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.487   1.399   2.318  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.152  -2.551   0.602  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.560  -2.234   3.092  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.237  -3.425   2.096  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.769  -2.073   3.615  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.568   0.406   0.407  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.818  -0.664  -1.602  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.620  -2.887  -0.301  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.757  -4.853  -1.690  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.182  -4.833  -3.663  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.515  -4.347  -4.701  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.618  -6.285  -3.793  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.678  -3.487  -3.675  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.036  -5.213  -2.906  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.035  -4.104  -0.695  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.794  -2.644  -1.080  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.675  -1.358  -2.015  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.289  -1.207   0.522  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.025  -0.539   3.967  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.159  -2.048   3.705  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.346  -0.666   4.479  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.352   1.544   1.392  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.490   1.499   2.725  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.750   1.424   3.053  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.115  -3.394  -1.060  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.509  -3.443   0.032  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.651  -2.747  -1.583  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.508   0.743  -1.994  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.613   1.331  -0.609  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.276  -0.964  -1.849  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.659  -1.790  -0.336  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.151  -2.102  -1.177  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   52   53   54                                             
CONECT    4    2   55                                                       
CONECT    5    6    2   56   57                                             
CONECT    6    7    5   58   59                                             
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   12   10    7   11                                             
CONECT   10    9   60   61   62                                             
CONECT   11    9   63                                                       
CONECT   12   47   13    9   64                                             
CONECT   13   15   12   14   65                                             
CONECT   14   13   66                                                       
CONECT   15   16   13   67   68                                             
CONECT   16   47   15   17   18                                             
CONECT   17   16   69   70   71                                             
CONECT   18   72   19   42   16                                             
CONECT   19   20   18   73   74                                             
CONECT   20   21   19   75                                                  
CONECT   21   39   22   20                                                  
CONECT   22   23   21   42   76                                             
CONECT   23   24   22   77                                                  
CONECT   24   37   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   35   27   25   78                                             
CONECT   27   26   28                                                       
CONECT   28   27   31   29   79                                             
CONECT   29   30   28   80   81                                             
CONECT   30   29   82                                                       
CONECT   31   33   28   32   83                                             
CONECT   32   31   84                                                       
CONECT   33   31   35   34   85                                             
CONECT   34   33   86                                                       
CONECT   35   33   26   36   87                                             
CONECT   36   35   88                                                       
CONECT   37   24   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   21   40   41                                             
CONECT   40   39   89   90   91                                             
CONECT   41   39   92   93   94                                             
CONECT   42   43   22   18   44                                             
CONECT   43   42   95   96   97                                             
CONECT   44   46   45   42                                                  
CONECT   45   44                                                            
CONECT   46   47   44   98   99                                             
CONECT   47   46   16   12   48                                             
CONECT   48   47  100  101  102                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  212    0
END

RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
   -6.8377    2.8122    3.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    3.9925    3.0596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3877    5.1555    3.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    3.6323    3.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    4.4735    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    3.6620    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    2.3504    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    2.1132    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    1.3405   -0.5299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9629    1.9940   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2535    0.2178   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2821    0.8611    0.3886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8214    0.1221    1.6533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0342    1.0695    2.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -0.9102    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.5538    1.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7994    0.6072    2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.7358    0.9724 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1174   -2.3423    2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -1.7975    2.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388   -1.0234    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -0.6585    0.4020 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0179   -0.7370   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950   -0.8940   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001   -0.9660   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -2.2788   -1.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3840   -2.9234   -2.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529   -4.2192   -2.5665 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2709   -4.8772   -3.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -6.2441   -3.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675   -4.0942   -2.7853 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0727   -5.3751   -2.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -3.4316   -1.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4972   -3.2396   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -2.0967   -1.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0003   -1.6154   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -0.8555    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -1.0761    1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.4523    2.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0494   -0.9569    3.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    1.0865    2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.4472   -0.1378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9905   -2.8321   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.6095   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -0.7108   -2.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.4420   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.1323   -0.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8536   -1.3117   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9489    2.5506    4.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8299    3.0419    2.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    1.9077    2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694    5.5058    3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888    5.9997    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    4.8580    4.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    2.7450    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7278    4.5764    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    5.4855    1.6179 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

C₃₆H₅₄O₁₂

Average Mass

678.8160 Da

Monoisotopic Mass

678.36153 Da

IUPAC Name

(1R,2R,10S,11S,13R,14R,15R)-14-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-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@@]([H])(O[H])[C@]([H])([C@@](O[H])(C(=O)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([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/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21+,22+,25+,26-,27+,28+,30+,33+,34-,35+,36+/m1/s1

InChI Key

QCAZYVAEXLGYLV-OACOLRQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Bryonia dioica	Plant	KNApSAcK
Citrullus colocynthis (L.)	Plant	KNApSAcK
Gymnopetalum integrifolium	Plant	KNApSAcK
Trichosanthes tricuspidata	JEOL database	Kanchanapoom, T., et al, Phytochemistry 59, 215 (2002)

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	1.88	ALOGPS
logP	0.59	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.93 m³·mol⁻¹	ChemAxon
Polarizability	73.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kanchanapoom, T., et al. (2002). Kanchanapoom, T., et al, Phytochemistry 59, 215 (2002). Phytochem..

Showing NP-Card for cucurbitacin L 2-O-beta-glucopyranoside (NP0028956)

MOL for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

3D MOL for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

3D SDF for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

3D-SDF for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

PDB for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

3D PDB for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

SMILES for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

INCHI for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

Structure for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)

3D Structure for NP0028956 (cucurbitacin L 2-O-beta-glucopyranoside)