NP-MRD: Showing NP-Card for Solasteroside A (NP0080086)

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Record Information

Version

2.0

Created at

2022-04-29 01:09:07 UTC

Updated at

2022-04-29 01:09:07 UTC

NP-MRD ID

NP0080086

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Solasteroside A

Description

[(2R,5S,7S,8R,10R,11R,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2R,3R,4S,5S)-5-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,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-[(2S)-2-hydroxy-6-methylhept-5-en-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. Solasteroside 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,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2R,3R,4S,5S)-5-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,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-[(2S)-2-hydroxy-6-methylhept-5-en-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          

 83 91  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  8 13  1  0  0  0  0
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  9 17  1  1  0  0  0
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M  END

     RDKit          3D

175183  0  0  0  0  0  0  0  0999 V2000
   11.4522    6.6719   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    5.7433   -1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8723    5.3442   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1281    4.3448   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7299    3.0682   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203092D          

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    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0080086

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@@H]2O[C@H]2[C@H](O)[C@@H](C)O[C@@H](O[C@@H]3C[C@@H]4[C@H]5CC[C@H]([C@@](C)(O)CCC=C(C)C)[C@@]5(C)CC=C4[C@]4(C)CC[C@@H](C[C@H]34)OS(O)(=O)=O)[C@@H]2O)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H92O26S/c1-22(2)11-10-16-56(9,68)34-13-12-29-28-20-32(31-19-27(82-83(69,70)71)14-17-54(31,7)30(28)15-18-55(29,34)8)77-51-45(67)46(38(60)26(6)75-51)79-52-47(80-49-43(65)40(62)35(57)23(3)73-49)39(61)33(21-72-52)78-53-48(42(64)37(59)25(5)76-53)81-50-44(66)41(63)36(58)24(4)74-50/h11,15,23-29,31-53,57-68H,10,12-14,16-21H2,1-9H3,(H,69,70,71)/t23-,24+,25+,26-,27+,28-,29-,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>
ALKLZDCICOVLRU-XRWFCVDMSA-N

> <FORMULA>
C56H92O26S

> <MOLECULAR_WEIGHT>
1213.39

> <EXACT_MASS>
1212.559754256

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
125.96520320964555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.10211987566666808

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.769594666529867

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663087858534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67650670298523

> <JCHEM_POLAR_SURFACE_AREA>
398.66

> <JCHEM_REFRACTIVITY>
284.66209999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5S,7S,8R,10R,11R,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2R,3R,4S,5S)-5-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,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-[(2S)-2-hydroxy-6-methylhept-5-en-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      13.193 -17.432   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.669 -18.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.154 -19.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.161 -17.974   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.684 -16.526   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.200 -16.255   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.691 -15.348   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.215 -13.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.222 -12.723   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.745 -11.274   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.261 -11.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.254 -12.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.730 -13.629   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.723 -14.806   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.770 -11.909   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.784  -9.555   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.706 -12.994   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.713 -11.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.236 -10.368   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.244  -9.191   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.728  -9.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.204 -10.910   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.197 -12.087   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.674 -13.536   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.688 -11.181   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.165 -12.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.649 -12.901   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.126 -14.349   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.119 -15.526   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.635 -15.255   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.158 -13.807   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.627 -16.433   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.596 -16.975   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.390 -14.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.343 -11.723   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.735  -8.284   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.258  -6.836   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.265  -5.659   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.789  -4.210   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.305  -3.939   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.297  -5.117   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.774  -6.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.767  -7.742   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.813  -4.846   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.796  -3.033   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.666   3.965   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.098   2.075   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      10.827   4.236   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.298   5.241   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.769   6.246   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.404   3.604   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   74  S   UNK     0      -2.691   1.405   0.000  0.00  0.00           S+0
HETATM   75  O   UNK     0      -1.514   2.398   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -3.868   0.412   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -3.684   2.583   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       1.749  -5.930   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       8.645 -18.245   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.630 -20.600   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.662 -20.058   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      14.709 -17.161   0.000  0.00  0.00           C+0
CONECT    1    2    6   83                                                  
CONECT    2    1    3   82                                                  
CONECT    3    2    4   81                                                  
CONECT    4    3    5   80                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30                                                            
CONECT   33   29                                                            
CONECT   34   28                                                            
CONECT   35   27                                                            
CONECT   36   21   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   79                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   39   46                                                       
CONECT   46   45   47   68                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   67                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56   66                                             
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   52                                                            
CONECT   67   49   68   72   78                                             
CONECT   68   67   46   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   73                                                  
CONECT   71   70   72                                                       
CONECT   72   71   67                                                       
CONECT   73   70   74                                                       
CONECT   74   73   75   76   77                                             
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   74                                                            
CONECT   78   67                                                            
CONECT   79   38                                                            
CONECT   80    4                                                            
CONECT   81    3                                                            
CONECT   82    2                                                            
CONECT   83    1                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  182    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₅₆H₉₂O₂₆S

Average Mass

1213.3900 Da

Monoisotopic Mass

1212.55975 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@@H]2O[C@H]2[C@H](O)[C@@H](C)O[C@@H](O[C@@H]3C[C@@H]4[C@H]5CC[C@H]([C@@](C)(O)CCC=C(C)C)[C@@]5(C)CC=C4[C@]4(C)CC[C@@H](C[C@H]34)OS(O)(=O)=O)[C@@H]2O)O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C56H92O26S/c1-22(2)11-10-16-56(9,68)34-13-12-29-28-20-32(31-19-27(82-83(69,70)71)14-17-54(31,7)30(28)15-18-55(29,34)8)77-51-45(67)46(38(60)26(6)75-51)79-52-47(80-49-43(65)40(62)35(57)23(3)73-49)39(61)33(21-72-52)78-53-48(42(64)37(59)25(5)76-53)81-50-44(66)41(63)36(58)24(4)74-50/h11,15,23-29,31-53,57-68H,10,12-14,16-21H2,1-9H3,(H,69,70,71)/t23-,24+,25+,26-,27+,28-,29-,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

ALKLZDCICOVLRU-XRWFCVDMSA-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
Sulfated steroid skeleton
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
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	1.05	ALOGPS
logP	0.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	398.66 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	284.66 m³·mol⁻¹	ChemAxon
Polarizability	125.97 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

163103374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Solasteroside A (NP0080086)

MOL for NP0080086 (Solasteroside A)

3D MOL for NP0080086 (Solasteroside A)

3D SDF for NP0080086 (Solasteroside A)

3D-SDF for NP0080086 (Solasteroside A)

PDB for NP0080086 (Solasteroside A)

3D PDB for NP0080086 (Solasteroside A)

SMILES for NP0080086 (Solasteroside A)

INCHI for NP0080086 (Solasteroside A)

Structure for NP0080086 (Solasteroside A)

3D Structure for NP0080086 (Solasteroside A)