NP-MRD: Showing NP-Card for Platycoside I (NP0071653)

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Record Information

Version

2.0

Created at

2022-04-28 17:00:12 UTC

Updated at

2022-04-28 17:00:13 UTC

NP-MRD ID

NP0071653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Platycoside I

Description

(2R,3S,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)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 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. Platycoside I is found in Platycodon grandiflorum A.DC. and Platycodon grandiflorus. Based on a literature review very few articles have been published on (2R,3S,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219002D          

 97107  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  7 14  1  6  0  0  0
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M  END

     RDKit          3D

201211  0  0  0  0  0  0  0  0999 V2000
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 18111  1  0
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 70168  1  0
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 92196  1  1
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 94198  1  6
 95199  1  0
 96200  1  1
 97201  1  0
M  END


  Mrv1652304282219002D          

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 78 94  1  6  0  0  0
 77 95  1  1  0  0  0
 76 96  1  6  0  0  0
  1 97  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0071653

> <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]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C64H104O33/c1-23-49(94-54-44(80)35(71)27(68)18-86-54)43(79)48(84)55(90-23)95-50-36(72)28(69)19-87-57(50)97-58(85)64-13-12-59(2,3)14-25(64)24-8-9-33-60(4)15-26(67)51(61(5,22-66)32(60)10-11-62(33,6)63(24,7)16-34(64)70)96-56-47(83)42(78)39(75)31(93-56)21-89-53-46(82)41(77)38(74)30(92-53)20-88-52-45(81)40(76)37(73)29(17-65)91-52/h8,23,25-57,65-84H,9-22H2,1-7H3/t23-,25-,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-,56-,57+,60-,61-,62+,63+,64+/m0/s1

> <INCHI_KEY>
DIDYPHWQPNJNGI-RHVXVPLSSA-N

> <FORMULA>
C64H104O33

> <MOLECULAR_WEIGHT>
1401.503

> <EXACT_MASS>
1400.645985809

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
201

> <JCHEM_AVERAGE_POLARIZABILITY>
144.89995135312705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-5.806318868333332

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.003998444687854

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.615240240135634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786277384235992

> <JCHEM_POLAR_SURFACE_AREA>
532.4300000000002

> <JCHEM_REFRACTIVITY>
319.30519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)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                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.173  -3.429   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.286  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.906  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.596  -3.231   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.906  -4.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.216  -3.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.446  -4.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.216  -5.898   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.756  -5.898   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.526  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -11.756  -3.231   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -12.526  -1.897   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.066  -4.565   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.526  -7.232   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      12.757  -2.826   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      14.424   7.438   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      13.654   8.772   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.344  10.106   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.114  11.439   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      13.654  11.439   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      14.424  10.106   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      14.424  12.773   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      13.654  14.107   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      14.424  15.440   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      13.654  16.774   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      14.424  18.108   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.964  18.108   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      16.734  16.774   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      15.964  15.440   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      16.734  14.107   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      18.274  16.774   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      16.734  19.442   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      13.654  19.442   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      14.424  20.775   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      11.344  12.773   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       9.804  10.106   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      11.344   7.438   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    6   97                                                  
CONECT    2    1    3   63                                                  
CONECT    3    2    4   60   62                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   59                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   58                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   57                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   23                                                  
CONECT   16   15   17   20   26                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   15                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   56                                                  
CONECT   33   32   34   55                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   54                                                  
CONECT   38   37   39   53                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   38                                                            
CONECT   54   37                                                            
CONECT   55   33                                                            
CONECT   56   32                                                            
CONECT   57   11                                                            
CONECT   58    8                                                            
CONECT   59    5                                                            
CONECT   60    3   61                                                       
CONECT   61   60                                                            
CONECT   62    3                                                            
CONECT   63    2   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   73                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   64   70                                                  
CONECT   70   69                                                            
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   66   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   96                                                  
CONECT   77   76   78   95                                                  
CONECT   78   77   79   94                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   88                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   92                                                  
CONECT   86   85   87   91                                                  
CONECT   87   86   88   90                                                  
CONECT   88   87   83   89                                                  
CONECT   89   88                                                            
CONECT   90   87                                                            
CONECT   91   86                                                            
CONECT   92   85   93                                                       
CONECT   93   92                                                            
CONECT   94   78                                                            
CONECT   95   77                                                            
CONECT   96   76                                                            
CONECT   97    1                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  214    0
END

View in JSmol

Synonyms

Value

Source

(2R,3S,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4ar,5R,6as,6BR,8ar,9R,10R,11S,12ar,12BR,14BS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)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-carboxylic acid

Generator

Chemical Formula

C₆₄H₁₀₄O₃₃

Average Mass

1401.5030 Da

Monoisotopic Mass

1400.64599 Da

IUPAC Name

Traditional Name

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]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[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]1O

InChI Identifier

InChI=1S/C64H104O33/c1-23-49(94-54-44(80)35(71)27(68)18-86-54)43(79)48(84)55(90-23)95-50-36(72)28(69)19-87-57(50)97-58(85)64-13-12-59(2,3)14-25(64)24-8-9-33-60(4)15-26(67)51(61(5,22-66)32(60)10-11-62(33,6)63(24,7)16-34(64)70)96-56-47(83)42(78)39(75)31(93-56)21-89-53-46(82)41(77)38(74)30(92-53)20-88-52-45(81)40(76)37(73)29(17-65)91-52/h8,23,25-57,65-84H,9-22H2,1-7H3/t23-,25-,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-,56-,57+,60-,61-,62+,63+,64+/m0/s1

InChI Key

DIDYPHWQPNJNGI-RHVXVPLSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Platycodon grandiflorum A.DC.	Plant	KNApSAcK
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-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.97	ALOGPS
logP	-5.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	532.43 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	319.31 m³·mol⁻¹	ChemAxon
Polarizability	144.9 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154497235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Platycoside I (NP0071653)

MOL for NP0071653 (Platycoside I)

3D MOL for NP0071653 (Platycoside I)

3D SDF for NP0071653 (Platycoside I)

3D-SDF for NP0071653 (Platycoside I)

PDB for NP0071653 (Platycoside I)

3D PDB for NP0071653 (Platycoside I)

SMILES for NP0071653 (Platycoside I)

INCHI for NP0071653 (Platycoside I)

Structure for NP0071653 (Platycoside I)

3D Structure for NP0071653 (Platycoside I)