NP-MRD: Showing NP-Card for (-)-Anguivioside XVI (NP0080447)

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Record Information

Version

2.0

Created at

2022-04-29 01:28:14 UTC

Updated at

2022-04-29 01:28:14 UTC

NP-MRD ID

NP0080447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Anguivioside XVI

Description

(1S,2R,5S,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-1-[(2R,4R,5S)-4-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1-oxopropan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-one 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. (-)-Anguivioside XVI is found in Solanum anguivi . Based on a literature review very few articles have been published on (1S,2R,5S,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-1-[(2R,4R,5S)-4-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1-oxopropan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203282D          

 74 82  0  0  1  0            999 V2000
   10.2890    4.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 74  1  6  0  0  0
M  END

     RDKit          3D

154162  0  0  0  0  0  0  0  0999 V2000
  -12.6283    2.0119   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6637    2.8060   -0.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203282D          

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  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  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  6  0  0  0
 16 17  1  0  0  0  0
 13 18  1  6  0  0  0
 19 18  1  1  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 42 44  1  6  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 41 56  1  1  0  0  0
 36 57  1  6  0  0  0
 30 58  1  1  0  0  0
 23 59  1  0  0  0  0
 19 59  1  0  0  0  0
 22 60  1  1  0  0  0
 12 61  1  1  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  6  0  0  0
 66 69  1  6  0  0  0
 65 70  1  1  0  0  0
 64 71  1  6  0  0  0
  3 72  1  6  0  0  0
  2 73  1  1  0  0  0
  1 74  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0080447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)[C@H]1C[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H80O23/c1-18-13-28(69-45(18)74-48-41(64)38(61)35(58)29(16-52)70-48)32(55)19(2)31-27(54)15-26-24-8-7-22-14-23(9-11-50(22,5)25(24)10-12-51(26,31)6)68-49-44(73-47-40(63)37(60)34(57)21(4)67-47)42(65)43(30(17-53)71-49)72-46-39(62)36(59)33(56)20(3)66-46/h7,18-21,23-26,28-31,33-49,52-53,56-65H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,28-,29-,30-,31+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+/m1/s1

> <INCHI_KEY>
UIARJAYMUVTPIU-VPTAEHAASA-N

> <FORMULA>
C51H80O23

> <MOLECULAR_WEIGHT>
1061.178

> <EXACT_MASS>
1060.509038836

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
111.49359260053407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-1-[(2R,4R,5S)-4-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1-oxopropan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.2697966150000053

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186008180943775

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750123484093933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797232163626

> <JCHEM_POLAR_SURFACE_AREA>
359.97

> <JCHEM_REFRACTIVITY>
249.4358000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-2,15-dimethyl-14-[(2S)-1-[(2R,4R,5S)-4-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]-1-oxopropan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-one

> <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      19.206   9.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.676   6.471   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.065  -3.965   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.339  -4.829   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.555  -3.884   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.032  -2.435   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.035  -4.312   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.145  -3.245   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.624  -3.673   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.735  -2.605   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.366  -1.110   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.886  -0.682   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.776  -1.749   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.297  -1.321   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.517   0.813   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.476  -0.043   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.214  -3.033   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.324  -1.966   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.389  -6.368   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.551   0.135   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      12.512  -1.585   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      20.668   5.293   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      21.715   8.190   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      19.729  10.545   0.000  0.00  0.00           O+0
CONECT    1    2    6   74                                                  
CONECT    2    1    3   73                                                  
CONECT    3    2    4   72                                                  
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   61                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   59                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   60                                             
CONECT   23   22   24   59                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35   58                                             
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   30   36                                                  
CONECT   36   35   37   57                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   56                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   39                                                       
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47   55                                                       
CONECT   55   54                                                            
CONECT   56   41                                                            
CONECT   57   36                                                            
CONECT   58   30                                                            
CONECT   59   23   19                                                       
CONECT   60   22                                                            
CONECT   61   12   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   64                                                            
CONECT   72    3                                                            
CONECT   73    2                                                            
CONECT   74    1                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₀O₂₃

Average Mass

1061.1780 Da

Monoisotopic Mass

1060.50904 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)[C@H]1C[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1

InChI Identifier

InChI=1S/C51H80O23/c1-18-13-28(69-45(18)74-48-41(64)38(61)35(58)29(16-52)70-48)32(55)19(2)31-27(54)15-26-24-8-7-22-14-23(9-11-50(22,5)25(24)10-12-51(26,31)6)68-49-44(73-47-40(63)37(60)34(57)21(4)67-47)42(65)43(30(17-53)71-49)72-46-39(62)36(59)33(56)20(3)66-46/h7,18-21,23-26,28-31,33-49,52-53,56-65H,8-17H2,1-6H3/t18-,19+,20+,21+,23+,24-,25+,26+,28-,29-,30-,31+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45+,46+,47+,48+,49-,50+,51+/m1/s1

InChI Key

UIARJAYMUVTPIU-VPTAEHAASA-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
Solanum anguivi	Plant	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
Steroidal glycoside
Oligosaccharide
Prostaglandin skeleton
22-oxosteroid
Bile acid, alcohol, or derivatives
21-oxosteroid
Eicosanoid
Diterpenoid
Oxosteroid
16-oxosteroid
Terpene glycoside
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Tetrahydrofuran
Cyclic ketone
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	-0.33	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	359.97 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	249.44 m³·mol⁻¹	ChemAxon
Polarizability	111.49 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

162991156

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Anguivioside XVI (NP0080447)

MOL for NP0080447 ((-)-Anguivioside XVI)

3D MOL for NP0080447 ((-)-Anguivioside XVI)

3D SDF for NP0080447 ((-)-Anguivioside XVI)

3D-SDF for NP0080447 ((-)-Anguivioside XVI)

PDB for NP0080447 ((-)-Anguivioside XVI)

3D PDB for NP0080447 ((-)-Anguivioside XVI)

SMILES for NP0080447 ((-)-Anguivioside XVI)

INCHI for NP0080447 ((-)-Anguivioside XVI)

Structure for NP0080447 ((-)-Anguivioside XVI)

3D Structure for NP0080447 ((-)-Anguivioside XVI)