NP-MRD: Showing NP-Card for Polygalacin D2 (NP0140672)

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Record Information

Version

2.0

Created at

2022-06-29 21:46:05 UTC

Updated at

2022-06-29 21:46:05 UTC

NP-MRD ID

NP0140672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polygalacin D2

Description

Polygalacin D2 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. Polygalacin D2 is found in Platycodon grandiflorus. Polygalacin D2 was first documented in 2015 (PMID: 26331296). Based on a literature review a small amount of articles have been published on Polygalacin D2 (PMID: 33459309) (PMID: 27385975) (PMID: 30322157).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223462D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223462D          

 95105  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0140672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-43(80)46(37(74)31(18-65)89-53)92-52-40(77)38(75)36(73)30(17-64)88-52/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,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-,58-,59-,60+,61+,62+,63+/m0/s1

> <INCHI_KEY>
DSHSDWSTXKYPEQ-DAANLMTCSA-N

> <FORMULA>
C63H102O32

> <MOLECULAR_WEIGHT>
1371.477

> <EXACT_MASS>
1370.635421124

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
197

> <JCHEM_AVERAGE_POLARIZABILITY>
140.81136489117006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-5.311982282666665

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.900195121337246

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48331967400816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6799746288511637

> <JCHEM_POLAR_SURFACE_AREA>
512.2000000000002

> <JCHEM_REFRACTIVITY>
313.56210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <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      19.814   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.504   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.873   4.969   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.366  -7.232   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.136  -8.566   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      22.124   2.104   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      23.664   2.104   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      24.434   0.770   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.124  -0.564   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      21.354   0.770   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      24.434  -1.897   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      26.744  -0.564   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      28.275  -0.725   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      28.595  -2.231   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      27.262  -3.001   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      26.117  -1.971   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      30.129  -2.086   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      31.021  -3.341   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      29.514  -3.467   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      29.306   0.420   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      24.434   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   77                                                  
CONECT    4    3    5   76                                                  
CONECT    5    4    6   75                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   74                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13                                                       
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   23   31                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   71   72                                             
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29   34   70                                             
CONECT   29   28   24   30   33                                             
CONECT   30   29   31                                                       
CONECT   31   30   18   32                                                  
CONECT   32   31                                                            
CONECT   33   29                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   27   38   69                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   68                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   36   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   67                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57                                                            
CONECT   67   47                                                            
CONECT   68   39                                                            
CONECT   69   37                                                            
CONECT   70   28                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   11                                                            
CONECT   74   10                                                            
CONECT   75    5                                                            
CONECT   76    4                                                            
CONECT   77    3   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80   95                                                  
CONECT   80   79   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82   78                                                       
CONECT   84   81                                                            
CONECT   85   80   86                                                       
CONECT   86   85   87   90                                                  
CONECT   87   86   88   94                                                  
CONECT   88   87   89   91   93                                             
CONECT   89   88   90                                                       
CONECT   90   89   86                                                       
CONECT   91   88   92                                                       
CONECT   92   91                                                            
CONECT   93   88                                                            
CONECT   94   87                                                            
CONECT   95   79                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₀₂O₃₂

Average Mass

1371.4770 Da

Monoisotopic Mass

1370.63542 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](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-43(80)46(37(74)31(18-65)89-53)92-52-40(77)38(75)36(73)30(17-64)88-52/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,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-,58-,59-,60+,61+,62+,63+/m0/s1

InChI Key

DSHSDWSTXKYPEQ-DAANLMTCSA-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
Platycodon grandiflorus	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
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Alcohol
Primary alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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

26379615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53325781

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu J, Chang X, Peng H, Wang X, Wang J, Peng D, Gui S: A strategy based on isocratic and linear-gradient high-speed counter-current chromatography for the comprehensive separation of platycosides from Platycodi radix. Anal Methods. 2021 Jan 28;13(4):477-483. doi: 10.1039/d0ay02029j. Epub 2021 Jan 18. [PubMed:33459309 ]
Ma XQ, Li SM, Chan CL, Su T, Li WD, Cao H, Fong WF, Yu ZL: Influence of sulfur fumigation on glycoside profile in Platycodonis Radix (Jiegeng). Chin Med. 2016 Jul 6;11:32. doi: 10.1186/s13020-016-0101-1. eCollection 2016. [PubMed:27385975 ]
Wang Z, Cai J, Fu Q, Cheng L, Wu L, Zhang W, Zhang Y, Jin Y, Zhang C: Anti-Inflammatory Activities of Compounds Isolated from the Rhizome of Anemarrhena asphodeloides. Molecules. 2018 Oct 13;23(10). pii: molecules23102631. doi: 10.3390/molecules23102631. [PubMed:30322157 ]
Peng Y, Zhang F, Tao H, Wang W, Sun L, Chen W, Wang C: Simultaneous determination of multiple platycosides with a single reference standard in Platycodi Radix by high-performance liquid chromatography coupled with evaporative light scattering detection. J Sep Sci. 2015 Nov;38(21):3712-9. doi: 10.1002/jssc.201500542. [PubMed:26331296 ]

Showing NP-Card for Polygalacin D2 (NP0140672)

MOL for NP0140672 (Polygalacin D2)

3D MOL for NP0140672 (Polygalacin D2)

3D SDF for NP0140672 (Polygalacin D2)

3D-SDF for NP0140672 (Polygalacin D2)

PDB for NP0140672 (Polygalacin D2)

3D PDB for NP0140672 (Polygalacin D2)

SMILES for NP0140672 (Polygalacin D2)

INCHI for NP0140672 (Polygalacin D2)

Structure for NP0140672 (Polygalacin D2)

3D Structure for NP0140672 (Polygalacin D2)