NP-MRD: Showing NP-Card for Thornasteroside A (NP0080103)

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Record Information

Version

2.0

Created at

2022-04-29 01:09:56 UTC

Updated at

2022-04-29 01:09:56 UTC

NP-MRD ID

NP0080103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thornasteroside A

Description

[(2R,5S,7S,8R,10R,11R,14S,15R)-8-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4R,5R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Thornasteroside A is found in Luidia quinaria. Based on a literature review very few articles have been published on [(2R,5S,7S,8R,10R,11R,14S,15R)-8-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4R,5R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203092D          

 85 93  0  0  1  0            999 V2000
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M  END

     RDKit          3D

177185  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292203092D          

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M  END
> <DATABASE_ID>
NP0080103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C[C@@](C)(O)[C@H]1CC[C@@H]2[C@H]3C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H]4C[C@H](CC[C@@]4(C)C3=CC[C@@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H92O28S/c1-21(2)15-25(58)18-56(8,70)34-10-9-28-27-17-31(30-16-26(84-85(71,72)73)11-13-54(30,6)29(27)12-14-55(28,34)7)78-51-45(69)46(37(61)24(5)77-51)81-52-47(82-49-43(67)40(64)35(59)22(3)75-49)39(63)33(20-74-52)80-53-48(42(66)38(62)32(19-57)79-53)83-50-44(68)41(65)36(60)23(4)76-50/h12,21-24,26-28,30-53,57,59-70H,9-11,13-20H2,1-8H3,(H,71,72,73)/t22-,23-,24-,26+,27-,28-,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-/m1/s1

> <INCHI_KEY>
FBHHBSPWVXPYPG-NYBHBNACSA-N

> <FORMULA>
C56H92O28S

> <MOLECULAR_WEIGHT>
1245.38

> <EXACT_MASS>
1244.549583496

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
126.88407132967365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,5S,7S,8R,10R,11R,14S,15R)-8-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4R,5R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-1.5625208750000001

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.7692934157993

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663087858543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67650670298523

> <JCHEM_POLAR_SURFACE_AREA>
435.96000000000004

> <JCHEM_REFRACTIVITY>
285.8432000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5S,7S,8R,10R,11R,14S,15R)-8-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4R,5R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid

> <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       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.796  -7.653   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.280  -7.924   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.757  -9.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.759  -9.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.268  -8.737   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.282 -11.092   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.798 -11.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.322 -12.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.838 -13.082   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.830 -11.905   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.307 -10.457   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.346 -12.176   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.339 -10.999   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.855 -11.270   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.848 -10.093   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.324  -8.644   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.809  -8.373   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.816  -9.551   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.285  -6.925   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.769  -6.654   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -11.317  -7.467   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.364 -10.364   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.378 -12.718   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.894 -12.989   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.417 -14.438   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.933 -14.709   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.926 -13.532   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.403 -12.083   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -12.887 -11.812   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -15.396 -10.906   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -16.442 -13.803   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.457 -16.157   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -11.425 -15.615   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.361 -14.531   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.329 -13.989   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.852 -15.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.859 -16.614   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.383 -18.063   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.899 -18.334   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.891 -17.157   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.368 -15.708   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.407 -17.428   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.422 -19.782   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.390 -19.240   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.343 -16.343   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       1.749 -10.550   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.098  -2.545   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       8.666  -0.655   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      10.827  -0.384   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.933  -2.021   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      13.298   0.621   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.823   0.410   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.769   1.626   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      15.404  -1.016   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   82  S   UNK     0      -2.691  -3.215   0.000  0.00  0.00           S+0
HETATM   83  O   UNK     0      -1.514  -2.222   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -3.868  -4.208   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -3.684  -2.037   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   81                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7   80                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   68   79                                             
CONECT   11   10   12   66                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   65                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26   28   53                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44                                                            
CONECT   53   27                                                            
CONECT   54   26   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   64                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59                                                            
CONECT   62   58                                                            
CONECT   63   57                                                            
CONECT   64   56                                                            
CONECT   65   17                                                            
CONECT   66   11   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   10   69                                                  
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   10                                                            
CONECT   80    5                                                            
CONECT   81    2   82                                                       
CONECT   82   81   83   84   85                                             
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   82                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  186    0
END

View in JSmol

Synonyms

Value	Source
[(2R,5S,7S,8R,10R,11R,14S,15R)-8-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4R,5R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxidanesulfonate	Generator
[(2R,5S,7S,8R,10R,11R,14S,15R)-8-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4R,5R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxidanesulphonate	Generator
[(2R,5S,7S,8R,10R,11R,14S,15R)-8-{[(2R,3S,4S,5R,6R)-4-{[(2R,3R,4R,5R)-5-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₅₆H₉₂O₂₈S

Average Mass

1245.3800 Da

Monoisotopic Mass

1244.54958 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C[C@@](C)(O)[C@H]1CC[C@@H]2[C@H]3C[C@@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O[C@H]6O[C@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@H]4C[C@H](CC[C@@]4(C)C3=CC[C@@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C56H92O28S/c1-21(2)15-25(58)18-56(8,70)34-10-9-28-27-17-31(30-16-26(84-85(71,72)73)11-13-54(30,6)29(27)12-14-55(28,34)7)78-51-45(69)46(37(61)24(5)77-51)81-52-47(82-49-43(67)40(64)35(59)22(3)75-49)39(63)33(20-74-52)80-53-48(42(66)38(62)32(19-57)79-53)83-50-44(68)41(65)36(60)23(4)76-50/h12,21-24,26-28,30-53,57,59-70H,9-11,13-20H2,1-8H3,(H,71,72,73)/t22-,23-,24-,26+,27-,28-,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-/m1/s1

InChI Key

FBHHBSPWVXPYPG-NYBHBNACSA-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
Luidia quinaria	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
20-hydroxysteroid
Diterpenoid
Oxosteroid
Hydroxysteroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Beta-hydroxy ketone
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
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	0.46	ALOGPS
logP	-1.6	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	435.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	285.84 m³·mol⁻¹	ChemAxon
Polarizability	126.88 Å³	ChemAxon
Number of Rings	9	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

162884604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Thornasteroside A (NP0080103)

MOL for NP0080103 (Thornasteroside A)

3D MOL for NP0080103 (Thornasteroside A)

3D SDF for NP0080103 (Thornasteroside A)

3D-SDF for NP0080103 (Thornasteroside A)

PDB for NP0080103 (Thornasteroside A)

3D PDB for NP0080103 (Thornasteroside A)

SMILES for NP0080103 (Thornasteroside A)

INCHI for NP0080103 (Thornasteroside A)

Structure for NP0080103 (Thornasteroside A)

3D Structure for NP0080103 (Thornasteroside A)