NP-MRD: Showing NP-Card for (3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+ (NP0040139)

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Record Information

Version

2.0

Created at

2021-06-20 22:23:12 UTC

Updated at

2021-06-30 00:13:53 UTC

NP-MRD ID

NP0040139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+

Provided By

JEOL Database JEOL Logo

Description

Neriagenin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+ is found in Nerium oleander. (3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+ was first documented in 2011 (Zhao, M., et al.). Based on a literature review very few articles have been published on Neriagenin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100233D          

105110  0  0  0  0            999 V2000
   -1.9628   -5.7874    5.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -5.7514    3.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -4.8717    3.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2667   -3.4022    3.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2219   -2.5030    2.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6571   -1.1550    2.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.1791    2.3470 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100233D          

105110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0040139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@]4([H])C3([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3([H])C3=C([H])C(=O)OC3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O13/c1-18-33(49-34-32(43)31(42)30(41)26(16-37)48-34)25(44-4)15-29(46-18)47-21-9-11-35(2)20(14-21)5-7-24(38)23(35)10-12-36(3)22(6-8-27(36)39)19-13-28(40)45-17-19/h13,18,20-23,25-27,29-34,37,39,41-43H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,25-,26-,27+,29+,30-,31+,32-,33+,34+,35+,36-/m1/s1

> <INCHI_KEY>
HWLQHFSNEUZBOA-IJOJEBQMSA-N

> <FORMULA>
C36H56O13

> <MOLECULAR_WEIGHT>
696.831

> <EXACT_MASS>
696.372091863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.42817034390845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R,2R,3S)-2-{2-[(1R,4aR,6S,8aS)-6-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-8a-methyl-2-oxo-decahydronaphthalen-1-yl]ethyl}-3-hydroxy-2-methylcyclopentyl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.8224672936666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210320896293188

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.186421688304258

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8245257253194286

> <JCHEM_POLAR_SURFACE_AREA>
190.67

> <JCHEM_REFRACTIVITY>
172.80270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2R,3S)-2-{2-[(1R,4aR,6S,8aS)-6-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-8a-methyl-2-oxo-octahydronaphthalen-1-yl]ethyl}-3-hydroxy-2-methylcyclopentyl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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   -3.9834   -5.1596   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617   -4.3920    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 29  1  0
 29 28  1  0
 28 27  2  0
 48 46  1  0
 46 44  1  0
 44 41  1  0
 41 40  1  0
 40 39  1  0
 44 45  1  0
 46 47  1  0
  5  4  1  0
  4  3  1  0
  3 37  1  0
 17 15  1  0
 17 18  1  0
 20 19  1  1
 19 18  1  0
 10 17  1  0
  8  7  1  0
  8  9  1  0
  7 33  1  0
 33 12  1  0
 10  9  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  7  6  1  0
 20 22  1  0
 37 35  1  0
 35 34  1  0
 34  5  1  0
 22 24  1  0
 24 25  1  0
 26 20  1  0
 37 38  1  0
 20 21  1  0
 10 11  1  6
  3  2  1  0
 17 70  1  1
 26 25  1  0
 27 32  1  0
 15 14  1  0
 48 49  1  0
 26 27  1  0
 12 65  1  1
 29 30  2  0
 42 43  1  0
 22 23  1  0
 39 48  1  0
 15 16  2  0
 32 31  1  0
  2  1  1  0
 41 42  1  0
 39 38  1  0
  5  6  1  0
 35 36  1  0
 39 95  1  1
 44100  1  6
 45101  1  0
 46102  1  1
 47103  1  0
 48104  1  6
 49105  1  0
 42 97  1  0
 42 98  1  0
 41 96  1  1
 43 99  1  0
  5 56  1  1
 37 94  1  1
  3 53  1  1
  4 54  1  0
  4 55  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 35 90  1  1
 32 86  1  0
 32 87  1  0
 28 85  1  0
 33 88  1  0
 33 89  1  0
  8 58  1  0
  8 59  1  0
  7 57  1  6
  9 60  1  0
  9 61  1  0
 13 66  1  0
 13 67  1  0
 19 73  1  0
 19 74  1  0
 18 71  1  0
 18 72  1  0
 22 78  1  6
 24 80  1  0
 24 81  1  0
 21 75  1  0
 21 76  1  0
 21 77  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
 25 82  1  0
 25 83  1  0
 14 68  1  0
 14 69  1  0
 26 84  1  1
 23 79  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.963  -5.787   5.098  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.907  -5.751   3.679  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.903  -4.872   3.155  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.267  -3.402   3.355  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.222  -2.503   2.699  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.657  -1.155   2.888  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.242  -0.179   2.347  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.115   0.105   0.885  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.339   1.588   0.591  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.421   2.249   1.497  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.809   1.720   1.046  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.190   1.829   3.001  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.243   3.010   3.986  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.429   3.912   3.715  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.375   4.460   2.309  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.120   5.386   1.988  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.371   3.817   1.337  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.600   4.322  -0.111  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.153   5.784  -0.320  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.105   6.284  -1.794  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.315   5.760  -2.599  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.109   7.839  -1.857  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.244   8.401  -0.870  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.532   8.193  -3.231  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.301   6.982  -3.667  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.270   6.003  -2.481  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.617   4.590  -2.839  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.173   3.837  -3.845  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.844   2.543  -3.740  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.663   1.603  -4.491  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.687   2.561  -2.673  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.635   3.846  -2.060  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.134   1.071   3.221  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.073  -2.817   1.322  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.329  -4.173   1.089  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.520  -4.335  -0.415  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.710  -5.165   1.651  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.951  -4.979   0.946  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.650  -6.201   0.705  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.964  -6.962  -0.292  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.642  -8.201  -0.585  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.783  -8.964  -1.599  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.462  -9.127  -1.074  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.051  -7.939  -1.131  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.757  -9.161  -1.349  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.836  -7.074  -0.143  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.105  -6.733  -0.724  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.054  -5.812   0.207  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.786  -5.076   1.200  0.00  0.00           O+0
HETATM   50  H   UNK     0      -0.980  -6.015   5.521  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.657  -6.580   5.391  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.340  -4.843   5.498  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.046  -5.087   3.665  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.351  -3.152   4.418  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.261  -3.203   2.934  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.744  -2.628   3.207  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.272  -0.550   2.420  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.705  -0.250   0.247  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.999  -0.466   0.577  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.611   1.674  -0.467  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.614   2.119   0.707  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.984   1.903  -0.019  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.900   0.640   1.206  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.626   2.191   1.602  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.999   1.146   3.296  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.305   2.629   5.013  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.315   3.593   3.929  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.420   4.754   4.415  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.369   3.363   3.837  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.374   4.157   1.650  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.052   3.696  -0.814  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.663   4.233  -0.365  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.168   5.927   0.143  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.844   6.433   0.230  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.343   6.151  -3.621  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.319   4.668  -2.678  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.253   6.058  -2.116  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.105   8.275  -1.721  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.743   8.432  -0.034  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.337   8.356  -3.956  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.082   9.099  -3.201  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.329   7.277  -3.908  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.130   6.551  -4.578  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.061   6.346  -1.796  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.546   4.065  -4.611  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.355   3.731  -1.010  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.623   4.312  -2.124  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.208   0.779   4.277  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.981   1.738   3.017  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.298  -4.334   1.580  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.297  -3.650  -0.772  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.815  -5.358  -0.670  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.392  -4.082  -0.965  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.348  -6.193   1.514  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.725  -6.777   1.634  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.682  -8.796   0.338  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.692  -8.407  -2.537  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.193  -9.955  -1.813  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.192  -8.235  -0.787  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.994  -7.420  -2.097  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.683  -8.894  -1.522  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.072  -7.647   0.763  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.469  -6.033  -0.143  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.983  -5.160  -0.672  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.162  -4.392   1.519  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1                                                       
CONECT    3    4   37    2   53                                             
CONECT    4    5    3   54   55                                             
CONECT    5    4   34    6   56                                             
CONECT    6    7    5                                                       
CONECT    7    8   33    6   57                                             
CONECT    8    7    9   58   59                                             
CONECT    9    8   10   60   61                                             
CONECT   10   17    9   12   11                                             
CONECT   11   10   62   63   64                                             
CONECT   12   33   10   13   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   68   69                                             
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18   10   70                                             
CONECT   18   17   19   71   72                                             
CONECT   19   20   18   73   74                                             
CONECT   20   19   22   26   21                                             
CONECT   21   20   75   76   77                                             
CONECT   22   20   24   23   78                                             
CONECT   23   22   79                                                       
CONECT   24   22   25   80   81                                             
CONECT   25   24   26   82   83                                             
CONECT   26   20   25   27   84                                             
CONECT   27   28   32   26                                                  
CONECT   28   29   27   85                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   27   31   86   87                                             
CONECT   33    7   12   88   89                                             
CONECT   34   35    5                                                       
CONECT   35   37   34   36   90                                             
CONECT   36   35   91   92   93                                             
CONECT   37    3   35   38   94                                             
CONECT   38   37   39                                                       
CONECT   39   40   48   38   95                                             
CONECT   40   41   39                                                       
CONECT   41   44   40   42   96                                             
CONECT   42   43   41   97   98                                             
CONECT   43   42   99                                                       
CONECT   44   46   41   45  100                                             
CONECT   45   44  101                                                       
CONECT   46   48   44   47  102                                             
CONECT   47   46  103                                                       
CONECT   48   46   49   39  104                                             
CONECT   49   48  105                                                       
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
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   14                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  220    0
END

RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -1.9628   -5.7874    5.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -5.7514    3.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -4.8717    3.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2667   -3.4022    3.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -2.5030    2.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6571   -1.1550    2.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418   -0.1791    2.3470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1149    0.1050    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    1.5879    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    2.2490    1.4969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8095    1.7201    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.8293    3.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2431    3.0098    3.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292    3.9121    3.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    4.4596    2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205    5.3857    1.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    3.8169    1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5998    4.3225   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    5.7841   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1055    6.2837   -1.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3153    5.7595   -2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    7.8391   -1.8569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2442    8.4012   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    8.1927   -3.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3006    6.9824   -3.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    6.0030   -2.4806 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6169    4.5903   -2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    3.8370   -3.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    2.5426   -3.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.6030   -4.4912 O   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

C₃₆H₅₆O₁₃

Average Mass

696.8310 Da

Monoisotopic Mass

696.37209 Da

IUPAC Name

4-[(1R,2R,3S)-2-{2-[(1R,4aR,6S,8aS)-6-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-8a-methyl-2-oxo-decahydronaphthalen-1-yl]ethyl}-3-hydroxy-2-methylcyclopentyl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(1R,2R,3S)-2-{2-[(1R,4aR,6S,8aS)-6-{[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-8a-methyl-2-oxo-octahydronaphthalen-1-yl]ethyl}-3-hydroxy-2-methylcyclopentyl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@]4([H])C3([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3([H])C3=C([H])C(=O)OC3([H])[H])C([H])([H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H56O13/c1-18-33(49-34-32(43)31(42)30(41)26(16-37)48-34)25(44-4)15-29(46-18)47-21-9-11-35(2)20(14-21)5-7-24(38)23(35)10-12-36(3)22(6-8-27(36)39)19-13-28(40)45-17-19/h13,18,20-23,25-27,29-34,37,39,41-43H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,25-,26-,27+,29+,30-,31+,32-,33+,34+,35+,36-/m1/s1

InChI Key

HWLQHFSNEUZBOA-IJOJEBQMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Nerium oleander	JEOL database	Zhao, M., et al, Chem. Pharm. Bull. 59, 371 (2011).

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
O-glycosyl compound
Glycosyl compound
Disaccharide
Monoterpenoid
11-noriridane monoterpenoid
Bicyclic monoterpenoid
Oxane
Cyclopentanol
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.04	ALOGPS
logP	1.82	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	-0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.8 m³·mol⁻¹	ChemAxon
Polarizability	74.43 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51040390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao, M., et al. (2011). Zhao, M., et al, Chem. Pharm. Bull. 59, 371 (2011).. Chem. Pharm. Bull..

Showing NP-Card for (3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+ (NP0040139)

MOL for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

3D MOL for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

3D SDF for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

3D-SDF for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

PDB for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

3D PDB for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

SMILES for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

INCHI for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

Structure for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)

3D Structure for NP0040139 ((3S,5R,9R,10S,13R,14S,17R)-3beta-O-[beta-D-glucopyranosyl-(1-4)-beta-D-di+)