NP-MRD: Showing NP-Card for (-)-Liouvilloside B (NP0080692)

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Record Information

Version

2.0

Created at

2022-04-29 01:41:26 UTC

Updated at

2022-04-29 01:41:26 UTC

NP-MRD ID

NP0080692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Liouvilloside B

Description

CHEMBL1208227 belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups. (-)-Liouvilloside B is found in Staurocucumis liouvillei. Based on a literature review very few articles have been published on CHEMBL1208227.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203412D          

 91 99  0  0  1  0            999 V2000
   16.0079   -2.5429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292203412D          

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M  END
> <DATABASE_ID>
NP0080692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78[C@H]([C@H](C[C@@]7(C)C6=CC[C@H]5C4(C)C)OC(C)=O)[C@](C)(CCCC(C)C)OC8=O)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H90O32S3/c1-24(2)12-11-17-55(9)46-29(80-26(4)57)20-54(8)28-13-14-33-52(5,6)34(16-18-53(33,7)27(28)15-19-56(46,54)51(65)87-55)83-50-45(37(60)32(21-76-50)88-91(72,73)74)86-47-39(62)38(61)42(25(3)79-47)84-49-41(64)44(36(59)31(82-49)23-78-90(69,70)71)85-48-40(63)43(75-10)35(58)30(81-48)22-77-89(66,67)68/h13,24-25,27,29-50,58-64H,11-12,14-23H2,1-10H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)/t25-,27+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,53-,54+,55+,56-/m1/s1

> <INCHI_KEY>
GHVTXBCGOPYFKA-QGZDNVCKSA-N

> <FORMULA>
C56H90O32S3

> <MOLECULAR_WEIGHT>
1371.48

> <EXACT_MASS>
1370.45773426

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
138.8157452684285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R,4R,5R,6S)-6-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-4.326804265490323

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.984250231199863

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4637909791042487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.683371145741229

> <JCHEM_POLAR_SURFACE_AREA>
468.08000000000004

> <JCHEM_REFRACTIVITY>
301.4642

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4R,5R,6S)-6-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-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      29.881  -4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.483  -3.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.556  -2.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.028  -2.287   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      27.426  -3.705   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      28.353  -4.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.751  -6.352   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      28.678  -7.582   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      28.077  -9.000   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0      27.475 -10.417   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.659  -8.398   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.494  -9.601   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      27.101  -1.057   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.572  -1.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.971  -2.663   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      25.897  -3.893   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      23.442  -2.851   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.515  -1.621   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.117  -0.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.645  -0.015   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.247   1.402   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.190   1.027   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.661   0.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.060  -0.579   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.987  -1.809   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.531  -0.767   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.604   0.463   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.206   1.881   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.734   2.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.336   3.486   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.076   0.275   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      15.149   1.505   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.620   1.317   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.693   2.547   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.295   3.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.824   4.153   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.751   2.923   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.279   3.111   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.425   5.570   0.000  0.00  0.00           O+0
HETATM   40  S   UNK     0      14.498   6.800   0.000  0.00  0.00           S+0
HETATM   41  O   UNK     0      13.268   5.873   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.571   8.030   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.728   7.727   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.019  -0.100   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.490  -0.288   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.563   0.942   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.035   0.754   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.433  -0.664   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.360  -1.894   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.889  -1.706   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.284  -2.356   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.130  -3.227   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.759  -3.311   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.230  -3.499   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.303  -2.269   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.905  -0.852   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.978   0.378   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.449   0.190   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.848  -1.227   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.775  -2.457   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.892  -3.719   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.419  -3.268   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.392  -1.729   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.465  -0.499   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.348   0.763   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.821   0.313   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.051   1.240   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.137  -1.278   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.110   0.233   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.067   1.773   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.288   2.505   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.331   4.045   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -2.686   4.777   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.019   4.852   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       1.189  -4.195   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       1.377  -5.724   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.794  -6.325   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       0.147  -6.651   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       5.568  -3.777   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.506   0.566   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      17.930  -2.184   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      22.840  -4.268   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      23.767  -5.498   0.000  0.00  0.00           O+0
HETATM   84  S   UNK     0      23.166  -6.916   0.000  0.00  0.00           S+0
HETATM   85  O   UNK     0      21.748  -6.314   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      24.583  -7.517   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      22.564  -8.333   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      30.158  -0.682   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      32.011  -3.141   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      32.613  -1.724   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      30.808  -5.977   0.000  0.00  0.00           O+0
CONECT    1    2    6   91                                                  
CONECT    2    1    3   89                                                  
CONECT    3    2    4   88                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   82                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   81                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   33   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   56   80                                             
CONECT   49   48   50   53                                                  
CONECT   50   49   45   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   48   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   63   66                                             
CONECT   60   59   55   61   79                                             
CONECT   61   60   62                                                       
CONECT   62   61   63   75                                                  
CONECT   63   62   59   64                                                  
CONECT   64   63   65   68   69                                             
CONECT   65   64   66                                                       
CONECT   66   65   59   67                                                  
CONECT   67   66                                                            
CONECT   68   64                                                            
CONECT   69   64   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   62   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   60                                                            
CONECT   80   48                                                            
CONECT   81   26                                                            
CONECT   82   17   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   86   87                                             
CONECT   85   84                                                            
CONECT   86   84                                                            
CONECT   87   84                                                            
CONECT   88    3                                                            
CONECT   89    2   90                                                       
CONECT   90   89                                                            
CONECT   91    1                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₀O₃₂S₃

Average Mass

1371.4800 Da

Monoisotopic Mass

1370.45773 Da

IUPAC Name

[(3R,4R,5R,6S)-6-{[(2S,4S,5R,6S,9S,12R,13R,16S,18R)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]4CC[C@]5(C)[C@H]6CC[C@]78[C@H]([C@H](C[C@@]7(C)C6=CC[C@H]5C4(C)C)OC(C)=O)[C@](C)(CCCC(C)C)OC8=O)OS(O)(=O)=O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C56H90O32S3/c1-24(2)12-11-17-55(9)46-29(80-26(4)57)20-54(8)28-13-14-33-52(5,6)34(16-18-53(33,7)27(28)15-19-56(46,54)51(65)87-55)83-50-45(37(60)32(21-76-50)88-91(72,73)74)86-47-39(62)38(61)42(25(3)79-47)84-49-41(64)44(36(59)31(82-49)23-78-90(69,70)71)85-48-40(63)43(75-10)35(58)30(81-48)22-77-89(66,67)68/h13,24-25,27,29-50,58-64H,11-12,14-23H2,1-10H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)/t25-,27+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,53-,54+,55+,56-/m1/s1

InChI Key

GHVTXBCGOPYFKA-QGZDNVCKSA-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
Staurocucumis liouvillei	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharide sulfates. These are carbohydrates containing between 3 and 9 sugar units, one of which bear one or more sulfate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharide sulfates

Alternative Parents

Substituents

Oligosaccharide sulfate
Triterpenoid
Steroidal glycoside
Steroid ester
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.83	ALOGPS
logP	-4.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	468.08 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	301.46 m³·mol⁻¹	ChemAxon
Polarizability	138.82 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

25054713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20056091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Liouvilloside B (NP0080692)

MOL for NP0080692 ((-)-Liouvilloside B)

3D MOL for NP0080692 ((-)-Liouvilloside B)

3D SDF for NP0080692 ((-)-Liouvilloside B)

3D-SDF for NP0080692 ((-)-Liouvilloside B)

PDB for NP0080692 ((-)-Liouvilloside B)

3D PDB for NP0080692 ((-)-Liouvilloside B)

SMILES for NP0080692 ((-)-Liouvilloside B)

INCHI for NP0080692 ((-)-Liouvilloside B)

Structure for NP0080692 ((-)-Liouvilloside B)

3D Structure for NP0080692 ((-)-Liouvilloside B)