NP-MRD: Showing NP-Card for (5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ (NP0038044)

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Record Information

Version

2.0

Created at

2021-06-20 20:50:00 UTC

Updated at

2021-06-30 00:10:37 UTC

NP-MRD ID

NP0038044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+

Provided By

JEOL Database JEOL Logo

Description

(5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ is found in Froelichia floridana. (5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ was first documented in 2009 (Wang, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122503D          

117122  0  0  0  0            999 V2000
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M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202122503D          

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M  END
> <DATABASE_ID>
NP0038044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4(O[H])C5=C([H])C(=O)[C@@]6([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O14/c1-19(21-10-14-39(49)23-16-25(43)24-15-20(42)8-12-37(24,4)22(23)9-13-38(21,39)5)7-6-11-36(2,3)53-35-33(31(47)29(45)27(18-41)51-35)52-34-32(48)30(46)28(44)26(17-40)50-34/h16,19-22,24,26-35,40-42,44-49H,6-15,17-18H2,1-5H3/t19-,20+,21+,22+,24-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,37-,38-,39-/m1/s1

> <INCHI_KEY>
SVMJZCACKKJCOO-RITXLCSYSA-N

> <FORMULA>
C39H64O14

> <MOLECULAR_WEIGHT>
756.927

> <EXACT_MASS>
756.429606741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
81.16477710520961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7S,11S,14S,15R)-14-[(2R)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methylheptan-2-yl]-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.5332053523333331

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.674739942439633

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.081110472567335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687353

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
189.29730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,11S,14S,15R)-14-[(2R)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methylheptan-2-yl]-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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    1.6961   -1.3237   -5.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.4495   -4.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2240   -1.3392   -3.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.1884   -3.6194 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3314   -0.8808   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -0.3100   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    0.7398   -0.8846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1573    0.0301   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -3.073   2.114  -1.095  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.419   1.403   0.099  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.100   1.953   1.384  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.815   1.162   2.672  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.893   1.923   3.637  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.644   1.224   4.998  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.957   1.124   5.794  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.659   2.062   5.830  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.215  -0.132   4.833  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.099  -0.378   4.332  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.027  -0.269   5.414  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.376  -0.542   5.041  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.260  -0.296   6.271  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.625  -0.597   5.987  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.514  -1.985   4.533  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.830  -2.276   4.045  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.540  -2.213   3.378  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.583  -3.597   2.984  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.111  -1.811   3.750  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.675  -1.859   2.542  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.625  -2.930   2.557  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.715  -2.587   3.407  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.734  -3.591   3.435  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.809  -3.181   4.450  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.760  -4.219   4.671  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.336  -3.771   2.032  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.344  -4.789   2.022  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.225  -4.141   1.049  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.777  -4.212  -0.276  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.100  -3.112   1.103  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.034  -3.556   0.245  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.866   1.490   0.175  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.292   2.934   0.208  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.916   2.960  -0.742  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.578   1.880  -1.772  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.461   2.424  -2.597  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.606   1.376  -2.757  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.802   1.970  -2.917  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.697   1.585  -4.035  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.839   2.033  -4.066  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.096   0.716  -5.127  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.146   0.256  -6.142  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.522  -0.620  -7.224  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.536  -1.116  -8.090  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.738  -1.790  -6.636  0.00  0.00           C+0
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HETATM   49  C   UNK     0       1.131   0.188  -3.619  0.00  0.00           C+0
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HETATM   51  C   UNK     0      -0.656  -0.310  -1.783  0.00  0.00           C+0
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HETATM   53  C   UNK     0       1.157   0.030  -0.078  0.00  0.00           C+0
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HETATM   61  H   UNK     0      -3.777   0.991   3.168  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.934   2.092   3.138  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.316   2.919   3.823  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.666   0.436   5.321  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.770   0.714   6.794  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.438   2.101   5.910  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.075   3.047   6.067  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.411   1.559   6.771  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.283   2.225   5.294  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.348   0.345   3.547  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.693   0.155   4.254  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.184   0.752   6.583  0.00  0.00           H+0
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HETATM   74  H   UNK     0       5.136  -0.330   6.774  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.299  -2.701   5.336  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.459  -1.862   4.678  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.869  -1.652   2.495  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.537  -3.815   2.945  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.287  -2.510   4.499  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.136  -3.849   2.907  0.00  0.00           H+0
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HETATM   91  H   UNK     0      -0.618   1.040   1.144  0.00  0.00           H+0
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HETATM   93  H   UNK     0       0.014   3.218   1.220  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.022   3.956  -1.187  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.837   2.738  -0.192  0.00  0.00           H+0
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HETATM  100  H   UNK     0       4.974  -0.271  -5.652  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.848  -0.010  -7.837  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.182  -1.605  -7.552  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.242  -2.339  -7.446  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.425  -2.512  -6.179  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.926  -0.752  -6.152  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.195  -2.206  -5.204  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.143  -1.620  -4.132  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.735  -2.279  -3.333  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.524  -0.840  -2.683  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.412   0.628  -4.329  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.006  -1.560  -2.287  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.234  -1.510  -3.514  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.059  -1.129  -1.178  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.502   0.106  -2.333  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.756  -0.843   0.447  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.979  -0.320  -0.708  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.602   0.683   0.681  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2   32   57    1    3                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    6    4   62   63                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   64   65   66                                             
CONECT    8    6   67   68   69                                             
CONECT    9    6   10                                                       
CONECT   10   11   19    9   70                                             
CONECT   11   12   10                                                       
CONECT   12   11   15   13   71                                             
CONECT   13   14   12   72   73                                             
CONECT   14   13   74                                                       
CONECT   15   16   17   12   75                                             
CONECT   16   15   76                                                       
CONECT   17   18   19   15   77                                             
CONECT   18   17   78                                                       
CONECT   19   20   10   17   79                                             
CONECT   20   19   21                                                       
CONECT   21   30   22   20   80                                             
CONECT   22   23   21                                                       
CONECT   23   26   22   24   81                                             
CONECT   24   23   25   82   83                                             
CONECT   25   24   84                                                       
CONECT   26   28   23   27   85                                             
CONECT   27   26   86                                                       
CONECT   28   30   26   29   87                                             
CONECT   29   28   88                                                       
CONECT   30   21   28   31   89                                             
CONECT   31   30   90                                                       
CONECT   32   52   33    2   91                                             
CONECT   33   34   32   92   93                                             
CONECT   34   35   33   94   95                                             
CONECT   35   36   37   52   34                                             
CONECT   36   35   96                                                       
CONECT   37   49   35   38                                                  
CONECT   38   39   37   97                                                  
CONECT   39   40   41   38                                                  
CONECT   40   39                                                            
CONECT   41   42   47   98   39                                             
CONECT   42   41   43   99  100                                             
CONECT   43   44   45   42  101                                             
CONECT   44   43  102                                                       
CONECT   45   43   46  103  104                                             
CONECT   46   47   45  105  106                                             
CONECT   47   46   41   48   49                                             
CONECT   48   47  107  108  109                                             
CONECT   49   37   50   47  110                                             
CONECT   50   49   51  111  112                                             
CONECT   51   52   50  113  114                                             
CONECT   52   51   35   32   53                                             
CONECT   53   52  115  116  117                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70   10                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   21                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  244    0
END

RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₄

Average Mass

756.9270 Da

Monoisotopic Mass

756.42961 Da

IUPAC Name

(1R,2R,5S,7S,11S,14S,15R)-14-[(2R)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methylheptan-2-yl]-5,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4(O[H])C5=C([H])C(=O)[C@@]6([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C39H64O14/c1-19(21-10-14-39(49)23-16-25(43)24-15-20(42)8-12-37(24,4)22(23)9-13-38(21,39)5)7-6-11-36(2,3)53-35-33(31(47)29(45)27(18-41)51-35)52-34-32(48)30(46)28(44)26(17-40)50-34/h16,19-22,24,26-35,40-42,44-49H,6-15,17-18H2,1-5H3/t19-,20+,21+,22+,24-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,37-,38-,39-/m1/s1

InChI Key

SVMJZCACKKJCOO-RITXLCSYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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, 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
Froelichia floridana	JEOL database	Wang, P., et al, Phytochemistry 70, 430 (2009)

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	0.88	ALOGPS
logP	0.53	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.3 m³·mol⁻¹	ChemAxon
Polarizability	81.16 Å³	ChemAxon
Number of Rings	6	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

Wang, P., et al. (2009). Wang, P., et al, Phytochemistry 70, 430 (2009). Phytochem..

Showing NP-Card for (5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+ (NP0038044)

MOL for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

3D MOL for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

3D SDF for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

3D-SDF for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

PDB for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

3D PDB for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

SMILES for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

INCHI for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

Structure for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)

3D Structure for NP0038044 ((5alpha)-2,22-dideoxyecdysone 25-O-beta-D-glucopyranosyl-(1-2)-beta-D-glu+)