NP-MRD: Showing NP-Card for hareftoside C (NP0041763)

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Record Information

Version

1.0

Created at

2021-06-20 23:35:57 UTC

Updated at

2021-06-30 00:16:28 UTC

NP-MRD ID

NP0041763

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hareftoside C

Provided By

JEOL Database JEOL Logo

Description

hareftoside C is found in Astragalus hareftae. It was first documented in 2012 (Horo, I., et al.). Based on a literature review very few articles have been published on (20R,24S)-3beta-(beta-D-Xylopyranosyloxy)-20,25-epoxycycloartane-6alpha,16beta,24-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101353D          

102108  0  0  0  0            999 V2000
    5.2490    0.2802   -3.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.1282   -4.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9230   -1.3532   -5.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.3714   -4.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0621    1.5857   -5.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.9015   -2.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101353D          

102108  0  0  0  0            999 V2000
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  7  8  1  0  0  0  0
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 34 17  1  0  0  0  0
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  7  5  1  0  0  0  0
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  5  6  1  6  0  0  0
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  8  9  1  0  0  0  0
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 43101  1  6  0  0  0
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 42100  1  0  0  0  0
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 44102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041763

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O9/c1-29(2)23(43-28-25(41)24(40)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-22(39)30(3,4)44-33)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
MCFGDRPTYBAKJS-MVRGBOKSSA-N

> <FORMULA>
C35H58O9

> <MOLECULAR_WEIGHT>
622.84

> <EXACT_MASS>
622.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63299286490631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.459292615333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.291909551878895

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.236700164068273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8423521182260876

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
162.1668

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
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 44102  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       5.249   0.280  -3.961  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.018   0.128  -4.872  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.923  -1.353  -5.274  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.853   0.371  -4.076  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.211   1.662  -4.107  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.062   1.586  -5.131  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.762   1.902  -2.621  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.070   3.251  -2.263  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.387   3.865  -3.338  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.081   2.954  -1.118  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.563   1.622  -0.511  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.767   1.956   0.426  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.524   0.841   0.274  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.901   1.485   1.610  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.016   0.708   2.312  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.409   1.493   3.439  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.494  -0.671   2.774  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.532  -1.615   3.501  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.710  -2.015   2.586  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.157  -0.929   4.741  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.762  -2.881   4.016  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.693  -3.827   4.561  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.303  -4.332   5.845  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.082  -5.064   5.769  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.686  -5.586   7.039  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.730  -6.550   7.599  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.353  -6.995   8.903  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.091  -5.857   7.668  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.089  -6.812   8.067  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.448  -5.247   6.316  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.683  -4.523   6.443  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.967  -3.586   2.913  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.002  -2.636   2.219  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.745  -1.433   1.660  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.355  -1.600   0.292  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.172  -0.656   0.439  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.166  -1.139  -0.144  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.727  -0.421  -1.385  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.944   0.826  -1.812  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.280   0.345  -2.637  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.201   2.786  -4.501  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.004   2.520  -5.776  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.139   1.038  -6.120  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.151   0.745  -7.115  0.00  0.00           O+0
HETATM   45  H   UNK     0       5.153  -0.354  -3.071  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.370   1.300  -3.588  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.170   0.001  -4.485  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.980  -1.565  -5.790  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.755  -1.651  -5.920  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.926  -2.000  -4.388  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.128   2.016  -4.769  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.293   2.141  -6.047  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.859   0.554  -5.437  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.726   1.928  -2.091  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.836   3.958  -1.922  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.036   4.672  -2.999  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.944   2.881  -1.500  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.073   3.774  -0.391  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.486   2.719   1.163  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.117   1.088   0.989  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.632   2.365  -0.101  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.441   0.887  -0.330  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.221   2.522   1.448  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.041   1.539   2.289  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.884   0.607   1.653  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.799   2.317   3.101  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.732  -0.444   3.538  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.393  -2.620   1.734  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.231  -1.135   2.196  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.455  -2.605   3.132  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.741  -1.635   5.342  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.850  -0.130   4.460  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.383  -0.507   5.392  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.056  -2.553   4.792  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.195  -3.479   6.529  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.492  -4.759   7.734  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.269  -6.107   6.909  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.802  -7.437   6.958  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.135  -7.475   9.243  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.090  -5.089   8.451  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.945  -6.363   7.910  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.630  -6.042   5.583  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.782  -4.046   5.594  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.405  -4.426   3.336  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.651  -4.036   2.184  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.520  -3.199   1.439  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.764  -2.291   2.925  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.208  -2.539  -0.235  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.337  -1.185   0.092  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.916  -1.087   0.655  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.099  -2.204  -0.402  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.774  -0.164  -1.179  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.781  -1.140  -2.213  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.915   1.170  -2.968  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.922  -0.349  -2.091  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.041  -0.215  -3.520  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.923   2.933  -3.688  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.684   3.747  -4.603  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.546   3.064  -6.612  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.003   2.955  -5.640  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.107   0.877  -6.611  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.284  -0.168  -7.419  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4   43    1    3                                             
CONECT    3    2   48   49   50                                             
CONECT    4    5    2                                                       
CONECT    5    4   41    7    6                                             
CONECT    6    5   51   52   53                                             
CONECT    7   39    8    5   54                                             
CONECT    8   10    7    9   55                                             
CONECT    9    8   56                                                       
CONECT   10   11    8   57   58                                             
CONECT   11   13   39   10   12                                             
CONECT   12   11   59   60   61                                             
CONECT   13   11   14   36   62                                             
CONECT   14   15   13   63   64                                             
CONECT   15   17   16   14   65                                             
CONECT   16   15   66                                                       
CONECT   17   18   34   15   67                                             
CONECT   18   17   21   19   20                                             
CONECT   19   18   68   69   70                                             
CONECT   20   18   71   72   73                                             
CONECT   21   18   32   22   74                                             
CONECT   22   21   23                                                       
CONECT   23   30   24   22   75                                             
CONECT   24   25   23                                                       
CONECT   25   26   24   76   77                                             
CONECT   26   28   25   27   78                                             
CONECT   27   26   79                                                       
CONECT   28   30   26   29   80                                             
CONECT   29   28   81                                                       
CONECT   30   23   28   31   82                                             
CONECT   31   30   83                                                       
CONECT   32   33   21   84   85                                             
CONECT   33   34   32   86   87                                             
CONECT   34   33   35   17   36                                             
CONECT   35   34   36   88   89                                             
CONECT   36   37   35   34   13                                             
CONECT   37   36   38   90   91                                             
CONECT   38   37   39   92   93                                             
CONECT   39   38   11    7   40                                             
CONECT   40   39   94   95   96                                             
CONECT   41    5   42   97   98                                             
CONECT   42   43   41   99  100                                             
CONECT   43    2   42   44  101                                             
CONECT   44   43  102                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  216    0
END

RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
    5.2490    0.2802   -3.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.1282   -4.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9230   -1.3532   -5.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.3714   -4.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.6622   -4.1066 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0621    1.5857   -5.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619    1.9015   -2.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0703    3.2507   -2.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3869    3.8645   -3.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811    2.9541   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    1.6224   -0.5115 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7666    1.9565    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.8405    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9009    1.4850    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161    0.7081    2.3122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4091    1.4926    3.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -0.6706    2.7744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5320   -1.6155    3.5014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7100   -2.0153    2.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -0.9289    4.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -2.8808    4.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6928   -3.8271    4.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -4.3317    5.8449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0816   -5.0635    5.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -5.5857    7.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -6.5502    7.5993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3531   -6.9946    8.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -5.8575    7.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0886   -6.8119    8.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -5.2465    6.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6833   -4.5231    6.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -3.5858    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -2.6356    2.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.4329    1.6601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3550   -1.6002    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.6564    0.4393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1656   -1.1393   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -0.4211   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    0.8259   -1.8123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2797    0.3445   -2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    2.7857   -4.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    2.5202   -5.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    1.0384   -6.1195 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513    0.7448   -7.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   -0.3536   -3.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    1.3001   -3.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    0.0013   -4.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -1.5655   -5.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -1.6512   -5.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.9996   -4.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    2.0156   -4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    2.1407   -6.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    0.5537   -5.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.9283   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.9583   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    4.6719   -2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.8805   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    3.7740   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.7188    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7635   -2.2908    2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0025    2.9550   -5.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2840   -0.1678   -7.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(20R,24S)-3b-(b-D-Xylopyranosyloxy)-20,25-epoxycycloartane-6a,16b,24-triol	Generator
(20R,24S)-3Β-(β-D-xylopyranosyloxy)-20,25-epoxycycloartane-6α,16β,24-triol	Generator

Chemical Formula

C₃₅H₅₈O₉

Average Mass

622.8400 Da

Monoisotopic Mass

622.40808 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C4(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H58O9/c1-29(2)23(43-28-25(41)24(40)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-22(39)30(3,4)44-33)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/m0/s1

InChI Key

MCFGDRPTYBAKJS-MVRGBOKSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Astragalus hareftae	JEOL database	Horo, I., et al, Phytochem. 84, 147 (2012)

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	2.06	ALOGPS
logP	1.46	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	162.17 m³·mol⁻¹	ChemAxon
Polarizability	70.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

102347054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Horo, I., et al. (2012). Horo, I., et al, Phytochem. 84, 147 (2012). Phytochem..

Showing NP-Card for hareftoside C (NP0041763)

MOL for NP0041763 (hareftoside C)

3D MOL for NP0041763 (hareftoside C)

3D SDF for NP0041763 (hareftoside C)

3D-SDF for NP0041763 (hareftoside C)

PDB for NP0041763 (hareftoside C)

3D PDB for NP0041763 (hareftoside C)

SMILES for NP0041763 (hareftoside C)

INCHI for NP0041763 (hareftoside C)

Structure for NP0041763 (hareftoside C)

3D Structure for NP0041763 (hareftoside C)