NP-MRD: Showing NP-Card for (-)-Aculeoside B (NP0082983)

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Record Information

Version

1.0

Created at

2022-04-29 04:02:36 UTC

Updated at

2022-04-29 04:02:36 UTC

NP-MRD ID

NP0082983

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Aculeoside B

Description

[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(1'S,2R,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-16'-oloxy]oxan-2-yl]methyl acetate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (-)-Aculeoside B is found in Ruscus aculeatus . Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(1'S,2R,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-16'-oloxy]oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206022D          

 84 93  0  0  1  0            999 V2000
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  4  9  1  6  0  0  0
  8 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  6  0  0  0
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  5 32  1  6  0  0  0
  3 33  1  1  0  0  0
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M  END

     RDKit          3D

172181  0  0  0  0  0  0  0  0999 V2000
   -2.5990   -4.8526   -5.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -5.0816   -3.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -6.1263   -3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -4.1733   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -4.4557   -1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -3.3339   -0.6027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2093   -2.1723   -0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.0109   -0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1403    0.0405   -1.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    0.8615   -0.4239 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0099    3.1238   -1.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292206022D          

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M  END
> <DATABASE_ID>
NP0082983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11OC[C@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H88O27/c1-21-13-37(81-51-44(69)42(67)40(65)33(17-58)77-51)57(73-19-21)22(2)38-32(84-57)16-31-29-10-9-27-14-28(63)15-36(56(27,8)30(29)11-12-55(31,38)7)80-54-50(49(76-26(6)62)47(75-25(5)61)35(79-54)20-72-24(4)60)83-53-46(71)48(39(64)23(3)74-53)82-52-45(70)43(68)41(66)34(18-59)78-52/h9,21-23,28-54,58-59,63-71H,10-20H2,1-8H3/t21-,22+,23+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57-/m1/s1

> <INCHI_KEY>
YWDANXPOTPLHIH-SWHMEOMOSA-N

> <FORMULA>
C57H88O27

> <MOLECULAR_WEIGHT>
1205.304

> <EXACT_MASS>
1204.551297574

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
125.48655330317577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(1'S,2R,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-1.9355581449999972

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19640100742805

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.759239483049683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619050698285047

> <JCHEM_POLAR_SURFACE_AREA>
393.7300000000001

> <JCHEM_REFRACTIVITY>
278.5528999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-5-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(1'S,2R,2'S,3S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.124  -1.583   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.036  -1.612   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.580  -3.053   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.100  -3.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.643  -4.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.667  -5.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.148  -5.685   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.604  -4.244   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.171  -6.876   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.652  -6.627   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.211  -7.376   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.163  -4.994   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.076  -2.112   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.716  -1.982   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.870  -3.269   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.561  -4.645   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.715  -5.932   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.177  -5.842   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.514  -4.466   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.332  -3.180   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.051  -4.377   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.742  -3.001   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.280  -2.911   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.126  -4.198   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.971  -1.535   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.669  -7.129   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.206  -7.040   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.052  -8.326   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.897  -5.663   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.406  -7.308   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.560  -8.595   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.022  -8.505   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.251  -9.971   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.098  -4.735   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.790  -6.111   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.327  -6.200   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.018  -7.577   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.172  -8.863   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.635  -8.774   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.943  -7.398   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       3.788 -10.060   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       6.863 -10.239   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       8.556  -7.666   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       9.247  -9.042   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.784  -9.132   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.475 -10.508   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.629 -11.795   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.092 -11.705   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       8.401 -10.329   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       8.246 -12.992   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       6.708 -12.902   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      11.320 -13.171   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.013 -10.597   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      11.630  -7.845   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       7.173  -4.914   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   32                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   14   18                                             
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   22                                                            
CONECT   30   21                                                            
CONECT   31   16                                                            
CONECT   32    5                                                            
CONECT   33    3   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35    2   37   84                                             
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   62                                                  
CONECT   45   44   46   58                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   46   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   45   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   44   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   83                                                  
CONECT   65   64   66   71                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67                                                            
CONECT   70   66                                                            
CONECT   71   65   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74   82                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76   72                                                       
CONECT   78   76   79                                                       
CONECT   79   78                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82   73                                                            
CONECT   83   64                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

View in JSmol

Synonyms

Value

Source

[(2R,3S,4S,5R,6R)-3,4-Bis(acetyloxy)-5-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(1's,2R,2's,3S,4's,5R,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-en-16'-oloxy]oxan-2-yl]methyl acetic acid

Generator

Chemical Formula

C₅₇H₈₈O₂₇

Average Mass

1205.3040 Da

Monoisotopic Mass

1204.55130 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11OC[C@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C57H88O27/c1-21-13-37(81-51-44(69)42(67)40(65)33(17-58)77-51)57(73-19-21)22(2)38-32(84-57)16-31-29-10-9-27-14-28(63)15-36(56(27,8)30(29)11-12-55(31,38)7)80-54-50(49(76-26(6)62)47(75-25(5)61)35(79-54)20-72-24(4)60)83-53-46(71)48(39(64)23(3)74-53)82-52-45(70)43(68)41(66)34(18-59)78-52/h9,21-23,28-54,58-59,63-71H,10-20H2,1-8H3/t21-,22+,23+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,50-,51+,52+,53+,54+,55+,56+,57-/m1/s1

InChI Key

YWDANXPOTPLHIH-SWHMEOMOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ruscus aculeatus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
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	0.47	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	393.73 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	278.55 m³·mol⁻¹	ChemAxon
Polarizability	125.49 Å³	ChemAxon
Number of Rings	10	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

162991155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Aculeoside B (NP0082983)

MOL for NP0082983 ((-)-Aculeoside B)

3D MOL for NP0082983 ((-)-Aculeoside B)

3D SDF for NP0082983 ((-)-Aculeoside B)

3D-SDF for NP0082983 ((-)-Aculeoside B)

PDB for NP0082983 ((-)-Aculeoside B)

3D PDB for NP0082983 ((-)-Aculeoside B)

SMILES for NP0082983 ((-)-Aculeoside B)

INCHI for NP0082983 ((-)-Aculeoside B)

Structure for NP0082983 ((-)-Aculeoside B)

3D Structure for NP0082983 ((-)-Aculeoside B)