NP-MRD: Showing NP-Card for (+)-Psilasteroside (NP0080063)

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Record Information

Version

2.0

Created at

2022-04-29 01:07:49 UTC

Updated at

2022-04-29 01:07:49 UTC

NP-MRD ID

NP0080063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Psilasteroside

Description

{[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-5-methyl-4-oxohexan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]methoxy}sulfonic 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. (+)-Psilasteroside is found in Psilaster cassiope. Based on a literature review very few articles have been published on {[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-5-methyl-4-oxohexan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-5-yl]methoxy}sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203072D          

 94103  0  0  1  0            999 V2000
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M  END

     RDKit          3D

194203  0  0  0  0  0  0  0  0999 V2000
   14.3902    5.8066   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
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 80179  1  0
 80180  1  0
 85181  1  0
 86182  1  0
 86183  1  0
 87184  1  0
 87185  1  0
 89186  1  0
 89187  1  0
 89188  1  0
 91189  1  0
 92190  1  0
 92191  1  0
 94192  1  0
 94193  1  0
 94194  1  0
M  END


  Mrv1652304292203072D          

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M  END
> <DATABASE_ID>
NP0080063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=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]7O[C@@H](CO)[C@H](O)[C@H]7O)[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](COS(O)(=O)=O)CC[C@]4(C)C3=CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C61H100O32S/c1-22(2)31(64)17-61(8,77)36-10-9-28-27-16-32(30-15-26(20-82-94(78,79)80)11-13-59(30,6)29(27)12-14-60(28,36)7)86-55-47(75)50(39(67)24(4)84-55)91-57-51(92-53-46(74)43(71)37(65)23(3)83-53)42(70)35(21-81-57)89-58-52(44(72)40(68)33(18-62)88-58)93-56-48(76)49(38(66)25(5)85-56)90-54-45(73)41(69)34(19-63)87-54/h12,22-28,30,32-58,62-63,65-77H,9-11,13-21H2,1-8H3,(H,78,79,80)/t23-,24-,25-,26+,27+,28+,30-,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+,58+,59-,60+,61+/m1/s1

> <INCHI_KEY>
NSXXAZJTMSEOPM-DSGBVNGCSA-N

> <FORMULA>
C61H100O32S

> <MOLECULAR_WEIGHT>
1377.5

> <EXACT_MASS>
1376.591842234

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
194

> <JCHEM_AVERAGE_POLARIZABILITY>
142.51551298462476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-2.5766103250000016

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.690412495894169

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.563080000617945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6792661605313626

> <JCHEM_POLAR_SURFACE_AREA>
494.88000000000017

> <JCHEM_REFRACTIVITY>
312.4497

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-5-methyl-4-oxohexan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]methoxysulfonic 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      12.254 -12.181   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.730 -13.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.215 -13.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.222 -12.723   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.745 -11.274   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.261 -11.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.784  -9.555   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.791  -8.378   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.706 -12.994   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.713 -11.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.197 -12.087   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.674 -13.536   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.204 -10.910   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.728  -9.462   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.244  -9.191   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.236 -10.368   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.735  -8.284   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.258  -6.836   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.774  -6.565   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.767  -7.742   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.297  -5.117   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.305  -3.939   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.789  -4.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.265  -5.659   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.749  -5.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.796  -3.033   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.098   2.075   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.827   4.236   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.933   2.599   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.298   5.241   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.717   6.667   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.666   3.965   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.698   0.228   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.691   1.405   0.000  0.00  0.00           O+0
HETATM   56  S   UNK     0      -4.207   1.134   0.000  0.00  0.00           S+0
HETATM   57  O   UNK     0      -5.723   0.863   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.478   2.650   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -3.936  -0.382   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.813  -4.846   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.688 -11.181   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.165 -12.630   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.158 -13.807   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.635 -15.255   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.119 -15.526   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.126 -14.349   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.649 -12.901   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.343 -11.723   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.390 -14.620   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.596 -16.975   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.627 -16.433   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       9.691 -15.348   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      10.684 -16.526   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      12.200 -16.255   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      13.193 -17.432   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.669 -18.880   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      11.154 -19.151   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      10.161 -17.974   0.000  0.00  0.00           C+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  C   UNK     0      11.623 -21.777   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      11.254 -23.272   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.562 -24.085   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      13.739 -23.092   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      13.159 -21.666   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      15.235 -23.461   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      15.663 -24.941   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      12.673 -25.621   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       9.828 -23.853   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      13.662 -20.058   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      14.709 -17.161   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      12.723 -14.806   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      13.770 -11.909   0.000  0.00  0.00           O+0
CONECT    1    2    6   94                                                  
CONECT    2    1    3   93                                                  
CONECT    3    2    4   73                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   62                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   61                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   48                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37   47                                             
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33   38                                                  
CONECT   38   37   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   38                                                            
CONECT   47   33                                                            
CONECT   48   30   49   53   60                                             
CONECT   49   48   27   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
CONECT   60   48                                                            
CONECT   61   21                                                            
CONECT   62   13   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65                                                            
CONECT   73    3   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   92                                                  
CONECT   77   76   78   91                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   74   80                                                  
CONECT   80   79                                                            
CONECT   81   78   82                                                       
CONECT   82   81   83   86                                                  
CONECT   83   82   84   90                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85   82                                                       
CONECT   87   85   88                                                       
CONECT   88   87                                                            
CONECT   89   84                                                            
CONECT   90   83                                                            
CONECT   91   77                                                            
CONECT   92   76                                                            
CONECT   93    2                                                            
CONECT   94    1                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  206    0
END

View in JSmol

Synonyms

Value	Source
{[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-5-methyl-4-oxohexan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]methoxy}sulfonate	Generator
{[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-5-methyl-4-oxohexan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]methoxy}sulphonate	Generator
{[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-5-methyl-4-oxohexan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-5-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₆₁H₁₀₀O₃₂S

Average Mass

1377.5000 Da

Monoisotopic Mass

1376.59184 Da

IUPAC Name

Traditional Name

[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)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-5-methyl-4-oxohexan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=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]7O[C@@H](CO)[C@H](O)[C@H]7O)[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](COS(O)(=O)=O)CC[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C61H100O32S/c1-22(2)31(64)17-61(8,77)36-10-9-28-27-16-32(30-15-26(20-82-94(78,79)80)11-13-59(30,6)29(27)12-14-60(28,36)7)86-55-47(75)50(39(67)24(4)84-55)91-57-51(92-53-46(74)43(71)37(65)23(3)83-53)42(70)35(21-81-57)89-58-52(44(72)40(68)33(18-62)88-58)93-56-48(76)49(38(66)25(5)85-56)90-54-45(73)41(69)34(19-63)87-54/h12,22-28,30,32-58,62-63,65-77H,9-11,13-21H2,1-8H3,(H,78,79,80)/t23-,24-,25-,26+,27+,28+,30-,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+,58+,59-,60+,61+/m1/s1

InChI Key

NSXXAZJTMSEOPM-DSGBVNGCSA-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
Psilaster cassiope	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

Steroidal glycoside
Oligosaccharide
23-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
20-hydroxysteroid
Oxosteroid
Hydroxysteroid
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Beta-hydroxy ketone
Tetrahydrofuran
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	0.52	ALOGPS
logP	-2.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	494.88 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	312.45 m³·mol⁻¹	ChemAxon
Polarizability	142.52 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

163105276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Psilasteroside (NP0080063)

MOL for NP0080063 ((+)-Psilasteroside)

3D MOL for NP0080063 ((+)-Psilasteroside)

3D SDF for NP0080063 ((+)-Psilasteroside)

3D-SDF for NP0080063 ((+)-Psilasteroside)

PDB for NP0080063 ((+)-Psilasteroside)

3D PDB for NP0080063 ((+)-Psilasteroside)

SMILES for NP0080063 ((+)-Psilasteroside)

INCHI for NP0080063 ((+)-Psilasteroside)

Structure for NP0080063 ((+)-Psilasteroside)

3D Structure for NP0080063 ((+)-Psilasteroside)