NP-MRD: Showing NP-Card for Polygalasaponin XXXV (NP0140687)

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Record Information

Version

2.0

Created at

2022-06-29 21:46:55 UTC

Updated at

2022-06-29 21:46:56 UTC

NP-MRD ID

NP0140687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polygalasaponin XXXV

Description

Polygalasaponin XXXV belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Polygalasaponin XXXV is found in Polygala fallax. Based on a literature review very few articles have been published on Polygalasaponin XXXV.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223462D          

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M  END

     RDKit          3D

192201  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306292223462D          

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M  END
> <DATABASE_ID>
NP0140687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)O[C@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H98O31/c1-24-46(91-51-42(76)38(72)33(22-83-51)90-53-43(77)39(73)36(70)31(20-64)88-53)41(75)45(79)52(84-24)92-49-48(87-27(4)68)47(86-26(3)67)25(2)85-55(49)94-57(82)62-15-14-58(5,6)18-29(62)28-10-11-34-59(7)19-30(69)50(93-54-44(78)40(74)37(71)32(21-65)89-54)61(9,56(80)81)35(59)12-13-60(34,8)63(28,23-66)17-16-62/h10,24-25,29-55,64-66,69-79H,11-23H2,1-9H3,(H,80,81)/t24-,25+,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-,59+,60+,61-,62-,63-/m0/s1

> <INCHI_KEY>
LSCYXLAZKRSAHE-WKPFCPMBSA-N

> <FORMULA>
C63H98O31

> <MOLECULAR_WEIGHT>
1351.446

> <EXACT_MASS>
1350.609206376

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
140.18514443665873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.3141537113333364

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.698131227516162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.16665723190059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786214710193876

> <JCHEM_POLAR_SURFACE_AREA>
482.4900000000002

> <JCHEM_REFRACTIVITY>
309.8154

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-bis(acetyloxy)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -15.908  -9.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.138  -7.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.908  -6.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.138  -5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.598  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.828  -6.517   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -13.598  -7.851   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -11.288  -6.517   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.518  -7.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.288  -9.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.518 -10.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.978 -10.518   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.208  -9.185   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.978  -7.851   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.007  -5.277   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.594  -7.539   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.422  -2.516   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.962  -2.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.732  -1.183   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.962   0.151   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.422   0.151   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.652  -1.183   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.652   1.485   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.422   2.818   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.732   1.485   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.272  -1.183   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.732  -3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.112  -1.183   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.117  -6.715   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.492  -0.977   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.744  -1.700   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.818  -7.851   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.208 -11.852   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -11.288 -11.852   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -10.518 -13.186   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -11.288 -14.519   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -8.978 -13.186   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -12.828  -9.185   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -13.598 -10.518   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -12.828 -11.852   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -15.138 -10.518   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -12.828  -3.850   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -15.908  -3.850   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -17.448  -6.517   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -18.218  -5.184   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -19.758  -5.184   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -20.528  -3.850   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -19.758  -2.516   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -18.218  -2.516   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -17.448  -3.850   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -20.528  -1.183   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0     -22.068  -1.183   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -22.838   0.151   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -24.378   0.151   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -25.148  -1.183   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -24.378  -2.516   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -22.838  -2.516   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -25.148  -3.850   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -26.688  -3.850   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -26.688  -1.183   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -25.148   1.485   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -22.068   1.485   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -22.068  -3.850   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -20.528  -6.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   74                                                  
CONECT    4    3    5   73                                                  
CONECT    5    4    6   72                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   68                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   54   58                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26   61                                             
CONECT   22   21   23   54                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   21   27   53                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   25   31   52                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   29   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   50                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   42                                                            
CONECT   50   41                                                            
CONECT   51   32                                                            
CONECT   52   30                                                            
CONECT   53   26                                                            
CONECT   54   22   18   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   59   60                                             
CONECT   57   56   58                                                       
CONECT   58   57   18                                                       
CONECT   59   56                                                            
CONECT   60   56                                                            
CONECT   61   21   62                                                       
CONECT   62   61                                                            
CONECT   63   12                                                            
CONECT   64   11   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   10   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72    5                                                            
CONECT   73    4                                                            
CONECT   74    3   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   94                                                  
CONECT   77   76   78   93                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79   75                                                       
CONECT   81   78   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84   92                                                  
CONECT   84   83   85   91                                                  
CONECT   85   84   86   90                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86   82                                                       
CONECT   88   86   89                                                       
CONECT   89   88                                                            
CONECT   90   85                                                            
CONECT   91   84                                                            
CONECT   92   83                                                            
CONECT   93   77                                                            
CONECT   94   76                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₉₈O₃₁

Average Mass

1351.4460 Da

Monoisotopic Mass

1350.60921 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)O[C@H](C)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C63H98O31/c1-24-46(91-51-42(76)38(72)33(22-83-51)90-53-43(77)39(73)36(70)31(20-64)88-53)41(75)45(79)52(84-24)92-49-48(87-27(4)68)47(86-26(3)67)25(2)85-55(49)94-57(82)62-15-14-58(5,6)18-29(62)28-10-11-34-59(7)19-30(69)50(93-54-44(78)40(74)37(71)32(21-65)89-54)61(9,56(80)81)35(59)12-13-60(34,8)63(28,23-66)17-16-62/h10,24-25,29-55,64-66,69-79H,11-23H2,1-9H3,(H,80,81)/t24-,25+,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-,59+,60+,61-,62-,63-/m0/s1

InChI Key

LSCYXLAZKRSAHE-WKPFCPMBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Polygala fallax	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen 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

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

82827018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102600403

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Polygalasaponin XXXV (NP0140687)

MOL for NP0140687 (Polygalasaponin XXXV)

3D MOL for NP0140687 (Polygalasaponin XXXV)

3D SDF for NP0140687 (Polygalasaponin XXXV)

3D-SDF for NP0140687 (Polygalasaponin XXXV)

PDB for NP0140687 (Polygalasaponin XXXV)

3D PDB for NP0140687 (Polygalasaponin XXXV)

SMILES for NP0140687 (Polygalasaponin XXXV)

INCHI for NP0140687 (Polygalasaponin XXXV)

Structure for NP0140687 (Polygalasaponin XXXV)

3D Structure for NP0140687 (Polygalasaponin XXXV)