NP-MRD: Showing NP-Card for 3''o-acetylplatycodin d (NP0299528)

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Record Information

Version

2.0

Created at

2022-09-10 11:23:59 UTC

Updated at

2022-09-10 11:23:59 UTC

NP-MRD ID

NP0299528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3''o-acetylplatycodin d

Description

Platycodin C 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. 3''o-acetylplatycodin d is found in Platycodon grandiflorus. 3''o-acetylplatycodin d was first documented in 2016 (PMID: 27385975). Based on a literature review very few articles have been published on Platycodin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213242D          

 88 97  0  0  1  0            999 V2000
   -4.2355   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2355   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355   -5.9664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.4730   -6.6809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4730   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980   -8.1099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

182191  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102213242D          

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M  END
> <DATABASE_ID>
NP0299528

> <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]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](OC(C)=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/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,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-,54+,55+,56+,58+,59+/m0/s1

> <INCHI_KEY>
SDKXNUPDGQJUHA-ACRKBEDHSA-N

> <FORMULA>
C59H94O29

> <MOLECULAR_WEIGHT>
1267.372

> <EXACT_MASS>
1266.588077007

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
130.54726340962785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5S,6S)-4-(acetyloxy)-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-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[(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,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
-4.380792383333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.967175338969968

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.527758162904151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377558306719

> <JCHEM_POLAR_SURFACE_AREA>
459.35000000000014

> <JCHEM_REFRACTIVITY>
292.075

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.906  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.136  -7.136   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.596  -7.136   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.906  -8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.136  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.906 -11.137   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.446 -11.137   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.216 -12.471   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.446 -13.805   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -10.216 -15.138   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.756 -15.138   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -12.526 -16.472   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.526 -13.805   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.066 -13.805   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -14.836 -15.138   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -14.210 -16.545   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -15.354 -17.576   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.688 -16.806   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -17.314 -18.213   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -18.153 -16.330   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -18.473 -14.823   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -16.368 -15.299   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -17.398 -14.155   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.756 -12.471   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.526 -11.137   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.136 -12.471   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.906 -13.805   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.286 -11.137   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      12.256 -12.310   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       3.035 -12.669   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.206 -13.805   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -4.826 -13.805   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -5.596  -9.804   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -4.826  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   87                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   22                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   18   15   23                                                  
CONECT   23   22                                                            
CONECT   24   13    8   25                                                  
CONECT   25   24                                                            
CONECT   26    6   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   87                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   85                                                  
CONECT   32   31   33   81                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43   79                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43   45   76                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   74                                                  
CONECT   48   47   49   50   71                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   66                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   55   65                                                  
CONECT   65   64                                                            
CONECT   66   53   67   69   71                                             
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66   70                                                       
CONECT   70   69                                                            
CONECT   71   66   48   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   47   75   76                                             
CONECT   75   74                                                            
CONECT   76   74   44   77   78                                             
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   36   80                                                  
CONECT   80   79                                                            
CONECT   81   32   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   31   86                                                  
CONECT   86   85                                                            
CONECT   87   29    5   88                                                  
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₉₄O₂₉

Average Mass

1267.3720 Da

Monoisotopic Mass

1266.58808 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]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](OC(C)=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/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,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-,54+,55+,56+,58+,59+/m0/s1

InChI Key

SDKXNUPDGQJUHA-ACRKBEDHSA-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
Dicarboxylic acid or derivatives
Hydroxy acid
Fatty acyl
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

triterpenoid saponin (CHEBI:70437 )
Dammarenes (C17487 )

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

26376076

KEGG Compound ID

C17487

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173919

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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 ]
LOTUS database [Link]

Showing NP-Card for 3''o-acetylplatycodin d (NP0299528)

MOL for NP0299528 (3''o-acetylplatycodin d)

3D MOL for NP0299528 (3''o-acetylplatycodin d)

3D SDF for NP0299528 (3''o-acetylplatycodin d)

3D-SDF for NP0299528 (3''o-acetylplatycodin d)

PDB for NP0299528 (3''o-acetylplatycodin d)

3D PDB for NP0299528 (3''o-acetylplatycodin d)

SMILES for NP0299528 (3''o-acetylplatycodin d)

INCHI for NP0299528 (3''o-acetylplatycodin d)

Structure for NP0299528 (3''o-acetylplatycodin d)

3D Structure for NP0299528 (3''o-acetylplatycodin d)