NP-MRD: Showing NP-Card for Timosaponin AIII (NP0072476)

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Record Information

Version

2.0

Created at

2022-04-28 17:49:51 UTC

Updated at

2022-04-28 17:49:51 UTC

NP-MRD ID

NP0072476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Timosaponin AIII

Description

Timosaponin A-III acetate, also known as timosaponin a-iii acetic acid, 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. Timosaponin AIII is found in Anemarrhena asphodeloides Bunge . Based on a literature review very few articles have been published on Timosaponin A-III acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219492D          

 73 80  0  0  1  0            999 V2000
    7.0487    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9656    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    3.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7717    4.2186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2251    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    4.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4948    3.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8651    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    3.6252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3009    4.3624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7543    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779    5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    4.2381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3516    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1712    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624    4.3044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2765    4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2426    4.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3256    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6583    3.6788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3024    4.1943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0709    3.8942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1952    3.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5511    2.5631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7826    2.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6754    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313    1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5115   -0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6978    6.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0559    6.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8620    7.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1389    8.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    6.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    6.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148    7.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681    8.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5 29  1  6  0  0  0
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 31 32  1  0  0  0  0
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 69 70  1  0  0  0  0
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 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
M  END

     RDKit          3D

151158  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282219492D          

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 40 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 39 57  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 35 61  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 34 65  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 33 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@]11CC[C@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C53H78O20/c1-25-14-19-53(63-22-25)26(2)42-39(73-53)21-38-36-13-12-34-20-35(15-17-51(34,10)37(36)16-18-52(38,42)11)69-49-48(46(67-32(8)59)44(65-30(6)57)40(70-49)23-61-27(3)54)72-50-47(68-33(9)60)45(66-31(7)58)43(64-29(5)56)41(71-50)24-62-28(4)55/h25-26,34-50H,12-24H2,1-11H3/t25-,26-,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+/m0/s1

> <INCHI_KEY>
XWHLRGYHAKFVSN-NIYSFEGRSA-N

> <FORMULA>
C53H78O20

> <MOLECULAR_WEIGHT>
1035.187

> <EXACT_MASS>
1034.508644912

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
110.9903642435487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.879091516333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5972782418076608

> <JCHEM_POLAR_SURFACE_AREA>
239.47999999999996

> <JCHEM_REFRACTIVITY>
248.30300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.158   9.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.849   7.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.003   6.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.465   6.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.774   7.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.620   9.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.237   7.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.390   6.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.082   5.301   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.619   5.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.853   6.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.162   8.143   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.008   9.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.545   9.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.639   7.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.390   6.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.758   5.684   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.867   6.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.176   7.536   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.271   8.618   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.039  10.141   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.200   6.344   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.320   6.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.863   8.035   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.113   9.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.632   8.976   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.383   8.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.330   9.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.083   9.251   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.386   7.606   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.232   8.893   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.541  10.269   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.387  11.556   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.925  11.466   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.616  10.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.770   8.803   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.461   7.427   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.895   6.867   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.098   7.829   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.532   7.269   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.764   5.747   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.562   4.784   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.128   5.345   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      21.794   3.262   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.592   2.300   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.824   0.777   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      19.621  -0.185   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      22.258   0.217   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      24.199   5.186   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      24.431   3.664   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      25.866   3.104   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      23.229   2.702   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      23.735   8.231   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      25.169   7.671   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      26.372   8.633   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      25.401   6.149   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.866   9.352   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      22.068  10.314   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      21.836  11.836   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      23.503   9.754   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.153  10.001   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      21.000  11.287   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      20.308  12.663   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      21.976  12.478   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      18.771  12.753   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      18.080  14.129   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      16.542  14.219   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      18.926  15.416   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.696  12.932   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      14.159  13.021   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      13.468  14.398   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      14.314  15.684   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      11.930  14.487   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   28                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   22   26                                             
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   19                                                       
CONECT   27   24                                                            
CONECT   28   12                                                            
CONECT   29    5                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   69                                                  
CONECT   34   33   35   65                                                  
CONECT   35   34   36   61                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   57                                                  
CONECT   40   39   41   53                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   41   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   40   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   39   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   35   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   34   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   33   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  160    0
END

View in JSmol

Synonyms

Value	Source
Timosaponin a-III acetic acid	Generator

Chemical Formula

C₅₃H₇₈O₂₀

Average Mass

1035.1870 Da

Monoisotopic Mass

1034.50864 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]-5-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@]11CC[C@H](C)CO1

InChI Identifier

InChI=1S/C53H78O20/c1-25-14-19-53(63-22-25)26(2)42-39(73-53)21-38-36-13-12-34-20-35(15-17-51(34,10)37(36)16-18-52(38,42)11)69-49-48(46(67-32(8)59)44(65-30(6)57)40(70-49)23-61-27(3)54)72-50-47(68-33(9)60)45(66-31(7)58)43(64-29(5)56)41(71-50)24-62-28(4)55/h25-26,34-50H,12-24H2,1-11H3/t25-,26-,34+,35-,36+,37-,38-,39-,40+,41+,42-,43+,44-,45-,46-,47+,48+,49+,50-,51-,52-,53+/m0/s1

InChI Key

XWHLRGYHAKFVSN-NIYSFEGRSA-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
Anemarrhena asphodeloides Bunge	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
O-glycosyl compound
Glycosyl compound
Disaccharide
Ketal
Oxane
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.52	ALOGPS
logP	4.88	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	239.48 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	248.3 m³·mol⁻¹	ChemAxon
Polarizability	110.99 Å³	ChemAxon
Number of Rings	8	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

9978828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11804163

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Timosaponin AIII (NP0072476)

MOL for NP0072476 (Timosaponin AIII)

3D MOL for NP0072476 (Timosaponin AIII)

3D SDF for NP0072476 (Timosaponin AIII)

3D-SDF for NP0072476 (Timosaponin AIII)

PDB for NP0072476 (Timosaponin AIII)

3D PDB for NP0072476 (Timosaponin AIII)

SMILES for NP0072476 (Timosaponin AIII)

INCHI for NP0072476 (Timosaponin AIII)

Structure for NP0072476 (Timosaponin AIII)

3D Structure for NP0072476 (Timosaponin AIII)