NP-MRD: Showing NP-Card for Platycodin J (NP0140671)

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Record Information

Version

1.0

Created at

2022-06-29 21:46:02 UTC

Updated at

2022-06-29 21:46:02 UTC

NP-MRD ID

NP0140671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Platycodin J

Description

Platycodin J 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. Platycodin J is found in Platycodon grandiflorus. It was first documented in 2009 (PMID: 19433075). Based on a literature review a small amount of articles have been published on Platycodin J (PMID: 27989873) (PMID: 35766709) (PMID: 27739107).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223462D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223462D          

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   -1.1261    1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4553    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3480   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1475   -0.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3190   -1.1952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6045   -1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9914   -1.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1403   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6182   -1.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8109   -1.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6995    0.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
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 29 33  1  1  0  0  0
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 79 84  1  6  0  0  0
 78 85  1  6  0  0  0
 70 86  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140671

> <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]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(CO)(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/C57H90O29/c1-22-38(81-45-37(71)39(27(63)17-77-45)82-49-42(72)56(76,20-60)21-79-49)34(68)36(70)46(80-22)84-41-31(65)26(62)16-78-48(41)86-50(75)57-12-11-51(2,3)13-24(57)23-7-8-28-52(4)14-25(61)43(85-47-35(69)32(66)33(67)40(83-47)44(73)74)55(18-58,19-59)29(52)9-10-53(28,5)54(23,6)15-30(57)64/h7,22,24-43,45-49,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1

> <INCHI_KEY>
ZTXJHTTXLMNIRP-VQTRYSKISA-N

> <FORMULA>
C57H90O29

> <MOLECULAR_WEIGHT>
1239.318

> <EXACT_MASS>
1238.556776878

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
125.81453708016136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-4.501643255666666

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.567369600777377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3855591660968125

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808088413184

> <JCHEM_POLAR_SURFACE_AREA>
470.3500000000002

> <JCHEM_REFRACTIVITY>
282.7909000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(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]oxy}carbonyl)-2,8-dihydroxy-4,4-bis(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-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      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  O   UNK     0      -2.102   2.197   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      22.124   2.104   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      23.664   2.104   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      24.434   0.770   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      22.124  -0.564   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      21.354   0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      24.434  -1.897   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      26.744  -0.564   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      28.275  -0.725   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      28.595  -2.231   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      27.262  -3.001   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      26.117  -1.971   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      30.129  -2.086   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      31.021  -3.341   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      29.514  -3.467   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      29.306   0.420   0.000  0.00  0.00           O+0
HETATM   86  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   68                                                  
CONECT    4    3    5   67                                                  
CONECT    5    4    6   66                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   65                                                  
CONECT   11   10   12   64                                                  
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   62   63                                             
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   61                                             
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   60                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   59                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   36   42   44                                             
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44                                                            
CONECT   46   40   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   58                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   50                                                            
CONECT   57   49                                                            
CONECT   58   48                                                            
CONECT   59   39                                                            
CONECT   60   37                                                            
CONECT   61   28                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   11                                                            
CONECT   65   10                                                            
CONECT   66    5                                                            
CONECT   67    4                                                            
CONECT   68    3   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   86                                                  
CONECT   71   70   72   76                                                  
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73   69                                                       
CONECT   75   72                                                            
CONECT   76   71   77                                                       
CONECT   77   76   78   81                                                  
CONECT   78   77   79   85                                                  
CONECT   79   78   80   82   84                                             
CONECT   80   79   81                                                       
CONECT   81   80   77                                                       
CONECT   82   79   83                                                       
CONECT   83   82                                                            
CONECT   84   79                                                            
CONECT   85   78                                                            
CONECT   86   70                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₀O₂₉

Average Mass

1239.3180 Da

Monoisotopic Mass

1238.55678 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]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(CO)(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/C57H90O29/c1-22-38(81-45-37(71)39(27(63)17-77-45)82-49-42(72)56(76,20-60)21-79-49)34(68)36(70)46(80-22)84-41-31(65)26(62)16-78-48(41)86-50(75)57-12-11-51(2,3)13-24(57)23-7-8-28-52(4)14-25(61)43(85-47-35(69)32(66)33(67)40(83-47)44(73)74)55(18-58,19-59)29(52)9-10-53(28,5)54(23,6)15-30(57)64/h7,22,24-43,45-49,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1

InChI Key

ZTXJHTTXLMNIRP-VQTRYSKISA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Primary 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

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

102052427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yim NH, Hwang YH, Liang C, Ma JY: A platycoside-rich fraction from the root of Platycodon grandiflorum enhances cell death in A549 human lung carcinoma cells via mainly AMPK/mTOR/AKT signal-mediated autophagy induction. J Ethnopharmacol. 2016 Dec 24;194:1060-1068. doi: 10.1016/j.jep.2016.10.078. Epub 2016 Oct 27. [PubMed:27989873 ]
Authors unspecified: Erratum notice for: "Suppressive effect of platycodin D on bladder cancer through microRNA-129-5p-mediated PABPC1/PI3K/AKT axis inactivation" [Braz J Med Biol Res 2021;54(3):e10222]. Braz J Med Biol Res. 2022 Jun 22;55:e10222erratum. doi: 10.1590/1414-431X2022e10222erratum. [PubMed:35766709 ]
Choi JH, Han Y, Kim YA, Jin SW, Lee GH, Jeong HM, Lee HS, Chung YC, Lee YC, Kim EJ, Lee KY, Jeong HG: Platycodin D Inhibits Osteoclastogenesis by Repressing the NFATc1 and MAPK Signaling Pathway. J Cell Biochem. 2017 Apr;118(4):860-868. doi: 10.1002/jcb.25763. Epub 2016 Nov 28. [PubMed:27739107 ]
Choi JH, Yoo KY, Park OK, Lee CH, Won MH, Hwang IK, Ryu SY, Kim YS, Yi JS, Bae YS, Kang IJ: Platycodin D and 2''-O-acetyl-polygalacin D2 isolated from Platycodon grandiflorum protect ischemia/reperfusion injury in the gerbil hippocampus. Brain Res. 2009 Jul 7;1279:197-208. doi: 10.1016/j.brainres.2009.05.005. Epub 2009 May 9. [PubMed:19433075 ]

Showing NP-Card for Platycodin J (NP0140671)

MOL for NP0140671 (Platycodin J)

3D MOL for NP0140671 (Platycodin J)

3D SDF for NP0140671 (Platycodin J)

3D-SDF for NP0140671 (Platycodin J)

PDB for NP0140671 (Platycodin J)

3D PDB for NP0140671 (Platycodin J)

SMILES for NP0140671 (Platycodin J)

INCHI for NP0140671 (Platycodin J)

Structure for NP0140671 (Platycodin J)

3D Structure for NP0140671 (Platycodin J)