NP-MRD: Showing NP-Card for Anasteroside B (NP0080184)

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Record Information

Version

2.0

Created at

2022-04-29 01:14:19 UTC

Updated at

2022-04-29 01:14:20 UTC

NP-MRD ID

NP0080184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anasteroside B

Description

[(2S,5S,7S,8S,10S,11S,14S,15R)-14-acetyl-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3S,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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}-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. Anasteroside B is found in Anasterias antarctica and Anasterias minuta. Based on a literature review very few articles have been published on [(2S,5S,7S,8S,10S,11S,14S,15R)-14-acetyl-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3S,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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}-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


  Mrv1652304292203142D          

 89 98  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
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 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 22 25  1  6  0  0  0
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 29 28  1  1  0  0  0
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M  END

     RDKit          3D

179188  0  0  0  0  0  0  0  0999 V2000
   -9.7956    4.4385   -2.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0397    3.7078   -2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203142D          

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M  END
> <DATABASE_ID>
NP0080184

> <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)[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](CO)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H90O32S/c1-18(59)24-7-8-25-23-14-28(27-13-22(88-89(73,74)75)9-11-56(27,6)26(23)10-12-55(24,25)5)80-51-43(71)46(34(62)20(3)78-51)85-53-47(86-49-41(69)38(66)32(60)19(2)77-49)37(65)31(17-76-53)83-54-48(40(68)36(64)30(16-58)82-54)87-52-44(72)45(33(61)21(4)79-52)84-50-42(70)39(67)35(63)29(15-57)81-50/h10,19-25,27-54,57-58,60-72H,7-9,11-17H2,1-6H3,(H,73,74,75)/t19-,20-,21-,22+,23+,24-,25+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1

> <INCHI_KEY>
VCTMMUDSOWIZKA-AYCXWOOFSA-N

> <FORMULA>
C56H90O32S

> <MOLECULAR_WEIGHT>
1307.36

> <EXACT_MASS>
1306.513591912

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
179

> <JCHEM_AVERAGE_POLARIZABILITY>
131.52476463913388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-4.5263696083333365

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.69048198878624

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663087858578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634502953

> <JCHEM_POLAR_SURFACE_AREA>
494.8800000000001

> <JCHEM_REFRACTIVITY>
289.22719999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5S,7S,8S,10S,11S,14S,15R)-14-acetyl-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3S,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-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}-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       7.075 -22.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.082 -21.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.606 -19.965   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.122 -19.694   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.114 -20.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.591 -22.319   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.584 -23.497   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.630 -20.600   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.154 -19.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.669 -18.880   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.662 -20.058   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.193 -17.432   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.200 -16.255   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.684 -16.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161 -17.974   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.645 -18.245   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.691 -15.348   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.215 -13.900   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.222 -12.723   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.745 -11.274   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.261 -11.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.254 -12.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.730 -13.629   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.723 -14.806   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.770 -11.909   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.784  -9.555   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.300  -9.284   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.706 -12.994   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.713 -11.816   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.197 -12.087   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.674 -13.536   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.204 -10.910   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.728  -9.462   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.244  -9.191   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.236 -10.368   0.000  0.00  0.00           C+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       5.774  -6.565   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.767  -7.742   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.297  -5.117   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.305  -3.939   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.789  -4.210   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.265  -5.659   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.749  -5.930   0.000  0.00  0.00           O+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  O   UNK     0      11.407   2.809   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   68  S   UNK     0      -2.691   1.405   0.000  0.00  0.00           S+0
HETATM   69  O   UNK     0      -3.868   0.412   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -3.684   2.583   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.514   2.398   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.813  -4.846   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       2.688 -11.181   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       2.165 -12.630   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       3.158 -13.807   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       2.635 -15.255   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.119 -15.526   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.126 -14.349   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.649 -12.901   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -0.343 -11.723   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -1.390 -14.620   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       0.596 -16.975   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       3.627 -16.433   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      14.709 -17.161   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.613 -18.787   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       4.097 -19.058   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       4.566 -21.684   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       6.552 -24.039   0.000  0.00  0.00           O+0
CONECT    1    2    6   89                                                  
CONECT    2    1    3   88                                                  
CONECT    3    2    4   86                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   85                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
CONECT   28   19   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   74                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   29                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   73                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   37   44                                                  
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   62                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   61                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56   60                                             
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   52                                                            
CONECT   61   49   62   66   72                                             
CONECT   62   61   46   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   64   68                                                       
CONECT   68   67   69   70   71                                             
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   68                                                            
CONECT   72   61                                                            
CONECT   73   40                                                            
CONECT   74   32   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   84                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   82                                                  
CONECT   80   79   75   81                                                  
CONECT   81   80                                                            
CONECT   82   79                                                            
CONECT   83   78                                                            
CONECT   84   77                                                            
CONECT   85   12                                                            
CONECT   86    3   87                                                       
CONECT   87   86                                                            
CONECT   88    2                                                            
CONECT   89    1                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  196    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₅₆H₉₀O₃₂S

Average Mass

1307.3600 Da

Monoisotopic Mass

1306.51359 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)[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](CO)[C@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C56H90O32S/c1-18(59)24-7-8-25-23-14-28(27-13-22(88-89(73,74)75)9-11-56(27,6)26(23)10-12-55(24,25)5)80-51-43(71)46(34(62)20(3)78-51)85-53-47(86-49-41(69)38(66)32(60)19(2)77-49)37(65)31(17-76-53)83-54-48(40(68)36(64)30(16-58)82-54)87-52-44(72)45(33(61)21(4)79-52)84-50-42(70)39(67)35(63)29(15-57)81-50/h10,19-25,27-54,57-58,60-72H,7-9,11-17H2,1-6H3,(H,73,74,75)/t19-,20-,21-,22+,23+,24-,25+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1

InChI Key

VCTMMUDSOWIZKA-AYCXWOOFSA-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
Anasterias antarctica	LOTUS Database	35616633
Anasterias minuta	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
Sulfated steroid skeleton
20-oxosteroid
Androstane-skeleton
Oxosteroid
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
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	-0.17	ALOGPS
logP	-4.5	ChemAxon
logS	-1.8	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	17	ChemAxon
Refractivity	289.23 m³·mol⁻¹	ChemAxon
Polarizability	131.52 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

163106274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Anasteroside B (NP0080184)

MOL for NP0080184 (Anasteroside B)

3D MOL for NP0080184 (Anasteroside B)

3D SDF for NP0080184 (Anasteroside B)

3D-SDF for NP0080184 (Anasteroside B)

PDB for NP0080184 (Anasteroside B)

3D PDB for NP0080184 (Anasteroside B)

SMILES for NP0080184 (Anasteroside B)

INCHI for NP0080184 (Anasteroside B)

Structure for NP0080184 (Anasteroside B)

3D Structure for NP0080184 (Anasteroside B)