NP-MRD: Showing NP-Card for Cimiracemoside I (NP0026046)

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Record Information

Version

2.0

Created at

2021-06-19 18:00:25 UTC

Updated at

2021-06-29 23:51:20 UTC

NP-MRD ID

NP0026046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cimiracemoside I

Provided By

JEOL Database JEOL Logo

Description

Cimiracemoside I is found in Cimicifuga racemosa. Cimiracemoside I was first documented in 2002 (Chen, S.-N., et al.). Based on a literature review very few articles have been published on cimiracemoside I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120003D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120003D          

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 42 94  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 43 95  1  6  0  0  0
 12 56  1  1  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  2 47  1  6  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@]6(O[C@]56[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1

> <INCHI_KEY>
FZLZHFMMPIVMNA-GGKBUSOCSA-N

> <FORMULA>
C35H52O8

> <MOLECULAR_WEIGHT>
600.793

> <EXACT_MASS>
600.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86265468446709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-eneoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.4972902223333326

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403222488691402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246264969918705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668373

> <JCHEM_POLAR_SURFACE_AREA>
110.14000000000001

> <JCHEM_REFRACTIVITY>
157.22670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-eneoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95103  0  0  0  0  0  0  0  0999 V2000
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 15 59  1  0
 15 60  1  0
 15 61  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      -5.597  -0.667   0.593  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.636  -1.026   1.724  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -0.901   3.085  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.413  -1.389   4.219  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.715  -0.607   5.396  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.576  -1.462   6.546  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.843  -2.843   6.070  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.802  -3.731   6.766  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.746  -3.500   5.429  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.704  -2.819   4.597  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.028  -1.285   3.889  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.705  -0.119   3.148  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.186  -0.084   2.890  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.051   0.415   1.435  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.219   1.966   1.468  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.257   0.154   0.691  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.429   0.061   1.350  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.736  -0.127   0.644  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.749   0.480  -0.778  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.051   0.156  -1.596  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.298   0.682  -0.842  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.257  -1.363  -1.801  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.971   0.900  -2.968  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.105   0.553  -3.775  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.749   1.687  -4.369  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.876   2.374  -5.263  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.508   3.501  -5.874  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.726   3.084  -6.698  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.388   4.232  -7.229  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.698   2.292  -5.822  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.768   1.791  -6.638  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.974   1.143  -5.127  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.891   0.483  -4.239  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.704   0.541  -3.746  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.452   0.852  -2.940  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.475   0.165  -1.587  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.810  -1.183  -1.458  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.145   0.022  -0.808  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.158   0.505  -1.446  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.451   0.186  -0.668  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.228  -0.364   0.751  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.975  -1.900   0.643  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.397  -0.106   1.754  0.00  0.00           C+0
HETATM   44  H   UNK     0      -5.912   0.381   0.651  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.496  -1.290   0.638  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.136  -0.831  -0.385  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.351  -2.075   1.601  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.607   0.151   3.254  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.286  -1.448   3.094  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.292  -1.129   7.304  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.563  -1.355   6.947  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.799  -3.279   6.784  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.884  -4.706   6.274  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.484  -3.900   7.799  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.344  -3.394   3.951  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.001   0.766   3.728  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.691   0.580   3.609  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.739  -1.075   3.029  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.381   2.429   2.005  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.128   2.290   1.983  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.240   2.417   0.473  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.471   0.136   2.433  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.965  -1.197   0.640  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.511   0.361   1.246  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.730   1.572  -0.635  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.212   0.542  -1.430  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.204   1.751  -0.624  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.450   0.157   0.107  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.408  -1.833  -2.303  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.406  -1.883  -0.849  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.147  -1.567  -2.406  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.965   1.982  -2.770  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.072   2.357  -3.560  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.779   4.235  -5.105  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.774   3.992  -6.521  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.409   2.465  -7.546  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.224   3.892  -7.606  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.173   2.952  -5.085  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.242   1.150  -6.069  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.666   0.393  -5.866  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.342  -0.155  -3.740  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.721  -0.517  -4.034  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.673   1.095  -4.691  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.368   1.935  -2.787  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.586   0.548  -3.536  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.349  -1.619  -2.340  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.252  -1.944  -0.823  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.088   1.591  -1.585  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.275   0.092  -2.455  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.046  -0.522  -1.260  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.059   1.099  -0.634  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.048  -2.150   0.129  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.776  -2.388   0.076  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.931  -2.389   1.621  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.755   0.920   1.590  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2   43    3    1   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4   10    5   11    3                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   50   51                                             
CONECT    7    8    9    6   10                                             
CONECT    8    7   52   53   54                                             
CONECT    9   10    7                                                       
CONECT   10    9    7    4   55                                             
CONECT   11   12    4                                                       
CONECT   12   43   13   11   56                                             
CONECT   13   14   12   57   58                                             
CONECT   14   16   41   13   15                                             
CONECT   15   14   59   60   61                                             
CONECT   16   14   17   38                                                  
CONECT   17   18   16   62                                                  
CONECT   18   19   17   63   64                                             
CONECT   19   36   18   20   65                                             
CONECT   20   23   19   21   22                                             
CONECT   21   20   66   67   68                                             
CONECT   22   20   69   70   71                                             
CONECT   23   20   34   24   72                                             
CONECT   24   25   23                                                       
CONECT   25   32   26   24   73                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   74   75                                             
CONECT   28   30   27   29   76                                             
CONECT   29   28   77                                                       
CONECT   30   28   32   31   78                                             
CONECT   31   30   79                                                       
CONECT   32   30   25   33   80                                             
CONECT   33   32   81                                                       
CONECT   34   35   23   82   83                                             
CONECT   35   36   34   84   85                                             
CONECT   36   19   38   35   37                                             
CONECT   37   36   38   86   87                                             
CONECT   38   39   36   16   37                                             
CONECT   39   38   40   88   89                                             
CONECT   40   41   39   90   91                                             
CONECT   41   40   43   42   14                                             
CONECT   42   41   92   93   94                                             
CONECT   43   41   12    2   95                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  206    0
END

RDKit          3D

95103  0  0  0  0  0  0  0  0999 V2000
   -5.5967   -0.6666    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -1.0255    1.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3349   -0.9009    3.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -1.3888    4.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7146   -0.6068    5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764   -1.4620    6.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -2.8427    6.0700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8019   -3.7307    6.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -3.5003    5.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -2.8192    4.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0283   -1.2853    3.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -0.1191    3.1484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1860   -0.0837    2.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.4150    1.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2191    1.9658    1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    0.1541    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.0605    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -0.1268    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494    0.4797   -0.7782 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0515    0.1562   -1.5958 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2976    0.6816   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -1.3627   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.9004   -2.9679 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1049    0.5529   -3.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7486    1.6874   -4.3691 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8760    2.3741   -5.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    3.5007   -5.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    3.0838   -6.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3878    4.2320   -7.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    2.2920   -5.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7684    1.7906   -6.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    1.1430   -5.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8912    0.4829   -4.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.5413   -3.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    0.8516   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    0.1653   -1.5868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8097   -1.1834   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    0.0216   -0.8075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1580    0.5054   -1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514    0.1856   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -0.3643    0.7511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9750   -1.8996    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.1059    1.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9120    0.3805    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -1.2901    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.8306   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -2.0754    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066    0.1509    3.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858   -1.4483    3.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917   -1.1292    7.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -1.3554    6.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7991   -3.2794    6.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838   -4.7062    6.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4843   -3.9003    7.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -3.3941    3.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    0.7655    3.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.5796    3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.0755    3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812    2.4292    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    2.2902    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    2.4168    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    0.1361    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -1.1968    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    0.3611    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    1.5723   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    0.5416   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    1.7512   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    0.1567    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -1.8335   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.8830   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474   -1.5666   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    1.9821   -2.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    2.3565   -3.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7788    4.2348   -5.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    3.9924   -6.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092    2.4652   -7.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    3.8917   -7.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1727    2.9516   -5.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    1.1504   -6.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    0.3934   -5.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -0.1552   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -0.5166   -4.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730    1.0955   -4.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    1.9347   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    0.5479   -3.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -1.6185   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.9439   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.5914   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    0.0922   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0455   -0.5218   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    1.0990   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -2.1504    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762   -2.3878    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -2.3890    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547    0.9204    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  7  8  1  6
 38 39  1  6
 16 14  1  0
 40 41  1  0
 40 39  1  0
 36 19  1  0
 10  9  1  0
  7  9  1  0
  6  7  1  0
 36 38  1  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 28 30  1  0
 30 32  1  0
 23 20  1  0
 20 19  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₈

Average Mass

600.7930 Da

Monoisotopic Mass

600.36622 Da

IUPAC Name

(2S,3R,4S,5R)-2-[(1S,1'R,2S,4'R,5S,5'R,6'R,10'S,12'R,16'R,18'S,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan]-13'-eneoxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@]6(O[C@]56[H])C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35+/m1/s1

InChI Key

FZLZHFMMPIVMNA-GGKBUSOCSA-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
Actaea racemosa	JEOL database	Chen, S.-N., et al, J. Nat. Prod. 65, 1391 (2002)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Ketal
Oxane
Monosaccharide
Para-dioxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	3.43	ALOGPS
logP	3.5	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.23 m³·mol⁻¹	ChemAxon
Polarizability	68.86 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

10213032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21591917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, S.-N., et al. (2002). Chen, S.-N., et al, J. Nat. Prod. 65, 1391 (2002). J. Nat. Prod..

Showing NP-Card for Cimiracemoside I (NP0026046)

MOL for NP0026046 (Cimiracemoside I)

3D MOL for NP0026046 (Cimiracemoside I)

3D SDF for NP0026046 (Cimiracemoside I)

3D-SDF for NP0026046 (Cimiracemoside I)

PDB for NP0026046 (Cimiracemoside I)

3D PDB for NP0026046 (Cimiracemoside I)

SMILES for NP0026046 (Cimiracemoside I)

INCHI for NP0026046 (Cimiracemoside I)

Structure for NP0026046 (Cimiracemoside I)

3D Structure for NP0026046 (Cimiracemoside I)