NP-MRD: Showing NP-Card for 3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+ (NP0028627)

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Record Information

Version

2.0

Created at

2021-06-19 20:27:50 UTC

Updated at

2021-06-29 23:55:31 UTC

NP-MRD ID

NP0028627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+

Provided By

JEOL Database JEOL Logo

Description

3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+ is found in Lactarium volemus. 3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+ was first documented in 2001 (Yue, J.-M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122273D          

 96101  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122273D          

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 18 69  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 10 60  1  6  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 40 94  1  0  0  0  0
 40 95  1  0  0  0  0
 40 96  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  1  0  0  0
  8 56  1  1  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  7 55  1  0  0  0  0
  6 54  1  0  0  0  0
  4 50  1  6  0  0  0
  2 46  1  1  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5([H])[C@]44OO[C@]3(C([H])=C4[H])C2([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])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/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34-/m0/s1

> <INCHI_KEY>
CKJZKFPVVUQBMB-QXAYWABCSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.40117572878745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.577103202

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200094961551098

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21057399523153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415693235

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
159.23740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
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 12 64  1  0
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  8 56  1  1
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  7 55  1  0
  6 54  1  0
  4 50  1  6
  2 46  1  1
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  5 53  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      -3.028  -6.992   3.941  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.572  -6.505   3.928  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.838  -7.145   5.117  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.858  -6.821   2.580  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.621  -6.279   1.365  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.582  -6.350   2.467  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099  -5.226   2.995  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.524  -4.724   2.873  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.543  -5.847   2.599  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.726  -3.555   1.853  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.250  -3.916   0.431  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.991  -3.098   0.150  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.666  -2.310   1.434  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.095  -0.990   1.169  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.857  -0.494   2.382  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.645   0.562   2.133  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.537   1.071   0.714  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.523   2.200   0.408  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.399   2.690  -1.040  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.250   3.837  -1.166  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.712   4.064  -2.503  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.612   3.032  -2.902  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.105   3.231  -4.242  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.984   2.027  -4.593  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.220   0.825  -4.468  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.890   4.546  -4.343  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.316   4.793  -5.683  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.012   5.708  -3.874  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.798   6.910  -3.850  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.435   5.423  -2.490  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.543   6.490  -2.129  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.955   3.072  -1.388  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.043   1.958  -1.064  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.051   1.462   0.406  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.434   2.606   1.336  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.807   0.132   0.569  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.124   0.284   1.343  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.870  -1.046   1.465  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.036  -2.175   2.140  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.924  -1.869   3.642  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.876  -0.030  -0.171  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.129  -1.269   0.189  0.00  0.00           O+0
HETATM   43  H   UNK     0      -3.639  -6.439   3.221  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.482  -6.839   4.926  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.092  -8.058   3.701  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.595  -5.420   4.086  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.782  -8.233   5.006  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.181  -6.762   5.221  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.360  -6.929   6.055  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.827  -7.916   2.482  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.805  -5.202   1.459  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.585  -6.781   1.242  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.060  -6.442   0.437  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.214  -6.991   1.855  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.443  -4.589   3.583  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.796  -4.351   3.869  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.442  -6.656   3.331  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.566  -5.462   2.680  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.433  -6.279   1.599  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.812  -3.382   1.816  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.025  -3.647  -0.298  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.061  -4.984   0.288  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.172  -2.440  -0.707  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.155  -3.751  -0.125  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.006  -2.955   2.028  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.828  -0.991   3.342  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.289   1.018   2.873  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.555   1.851   0.556  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.400   3.040   1.103  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.741   1.892  -1.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.849   4.103  -3.179  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.247   3.233  -4.927  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.834   1.944  -3.908  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.360   2.085  -5.619  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.824   0.857  -3.575  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.792   4.500  -3.719  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.650   5.714  -5.682  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.208   5.895  -4.597  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.243   7.569  -3.385  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.239   5.425  -1.744  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.128   6.201  -1.292  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.880   3.312  -2.455  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.681   4.000  -0.871  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.144   1.127  -1.756  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.060   2.309  -1.277  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.436   2.311   2.390  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.449   2.924   1.075  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.198   3.496   1.266  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.082  -0.193  -0.444  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.774   0.996   0.820  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.954   0.690   2.344  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.797  -0.884   2.030  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.187  -1.346   0.458  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.239  -2.550   4.154  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.903  -1.949   4.127  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.556  -0.858   3.838  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    1    3   46                                             
CONECT    3    2   47   48   49                                             
CONECT    4    6    2    5   50                                             
CONECT    5    4   51   52   53                                             
CONECT    6    7    4   54                                                  
CONECT    7    8    6   55                                                  
CONECT    8   10    9    7   56                                             
CONECT    9    8   57   58   59                                             
CONECT   10   11   39    8   60                                             
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   14   39   12   65                                             
CONECT   14   13   15   36   42                                             
CONECT   15   16   14   66                                                  
CONECT   16   17   15   67                                                  
CONECT   17   16   18   41   34                                             
CONECT   18   17   19   68   69                                             
CONECT   19   32   18   20   70                                             
CONECT   20   21   19                                                       
CONECT   21   30   22   20   71                                             
CONECT   22   21   23                                                       
CONECT   23   22   26   24   72                                             
CONECT   24   25   23   73   74                                             
CONECT   25   24   75                                                       
CONECT   26   28   23   27   76                                             
CONECT   27   26   77                                                       
CONECT   28   26   30   29   78                                             
CONECT   29   28   79                                                       
CONECT   30   28   21   31   80                                             
CONECT   31   30   81                                                       
CONECT   32   33   19   82   83                                             
CONECT   33   34   32   84   85                                             
CONECT   34   33   35   36   17                                             
CONECT   35   34   86   87   88                                             
CONECT   36   37   14   34   89                                             
CONECT   37   36   38   90   91                                             
CONECT   38   39   37   92   93                                             
CONECT   39   38   13   10   40                                             
CONECT   40   39   94   95   96                                             
CONECT   41   17   42                                                       
CONECT   42   41   14                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   21                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
   -3.0276   -6.9916    3.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -6.5054    3.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8380   -7.1446    5.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -6.8213    2.5802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6208   -6.2786    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -6.3497    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -5.2264    2.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -4.7243    2.8730 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5431   -5.8470    2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -3.5545    1.8529 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2503   -3.9164    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -3.0977    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -2.3099    1.4341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0947   -0.9899    1.1688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8568   -0.4935    2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.5618    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    1.0713    0.7139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5235    2.1996    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    2.6898   -1.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2496    3.8370   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    4.0643   -2.5029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6118    3.0324   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053    3.2314   -4.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9845    2.0270   -4.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2199    0.8253   -4.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    4.5456   -4.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3156    4.7934   -5.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118    5.7078   -3.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7978    6.9100   -3.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    5.4233   -2.4905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5434    6.4905   -2.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    3.0722   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    1.9584   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    1.4616    0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4339    2.6058    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    0.1324    0.5692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1243    0.2838    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -1.0455    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -2.1747    2.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9236   -1.8687    3.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.0300   -0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.2687    0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -6.4386    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -6.8391    4.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -8.0583    3.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -5.4199    4.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817   -8.2330    5.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810   -6.7620    5.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -6.9292    6.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -7.9159    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -5.2025    1.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -6.7813    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -6.4424    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -6.9912    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -4.5890    3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -4.3506    3.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -6.6555    3.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -5.4623    2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -6.2793    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -3.3822    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -3.6472   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -4.9838    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   -2.4402   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -3.7509   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -2.9549    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.9912    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    1.0175    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    1.8509    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.0404    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    1.8920   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    4.1026   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466    3.2334   -4.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8344    1.9443   -3.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    2.0854   -5.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    0.8573   -3.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7916    4.4998   -3.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503    5.7137   -5.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080    5.8952   -4.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426    7.5685   -3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2385    5.4249   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    6.2013   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800    3.3116   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    3.9999   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    1.1272   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.3090   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358    2.3112    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.9242    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.4958    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.1934   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.9961    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.6899    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.8838    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872   -1.3456    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -2.5498    4.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -1.9489    4.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -0.8581    3.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₈

Average Mass

590.7980 Da

Monoisotopic Mass

590.38187 Da

IUPAC Name

(2S,3S,4R,5R,6S)-2-{[(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5([H])[C@]44OO[C@]3(C([H])=C4[H])C2([H])[H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])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/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34-/m0/s1

InChI Key

CKJZKFPVVUQBMB-QXAYWABCSA-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
Lactarium volemus	JEOL database	Yue, J.-M., et al, Phytochemistry 56, 801 (2001)

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	4.4	ALOGPS
logP	4.58	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.24 m³·mol⁻¹	ChemAxon
Polarizability	67.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

Yue, J.-M., et al. (2001). Yue, J.-M., et al, Phytochemistry 56, 801 (2001). Phytochem..

Showing NP-Card for 3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+ (NP0028627)

MOL for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

3D MOL for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

3D SDF for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

3D-SDF for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

PDB for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

3D PDB for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

SMILES for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

INCHI for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

Structure for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)

3D Structure for NP0028627 (3-O-beta-D-glucopyranosyl-22E,24R-5alpha,8alpha-epidioxy-ergosta-6,22-die+)