NP-MRD: Showing NP-Card for (+)-Polygalasaponin J (NP0078071)

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Record Information

Version

2.0

Created at

2022-04-28 23:12:12 UTC

Updated at

2022-04-28 23:12:12 UTC

NP-MRD ID

NP0078071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Polygalasaponin J

Description

(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (+)-Polygalasaponin J is found in Polygala japonica. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201122D          

 87 96  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    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
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6770   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  1  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
  6  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END

     RDKit          3D

183192  0  0  0  0  0  0  0  0999 V2000
    5.1058   -0.6895   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -1.3383    0.2159 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2288    0.1266    1.7149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9634    0.5950    2.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.7272    1.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8828    0.5577    0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201122D          

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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    3.2704    0.0000 C   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  2  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
   11.8520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0895    0.4125    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    1.8414    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
   13.0895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0895   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8520   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -2.4454    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
    8.9645    0.4125    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
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.6993    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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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
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 54 55  1  0  0  0  0
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 86 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[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@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O28/c1-23-45(84-48-41(73)36(68)30(21-78-48)83-50-42(74)37(69)33(65)27(18-60)80-50)40(72)44(76)49(79-23)85-46-39(71)35(67)29(20-62)82-52(46)87-53(77)59-14-12-54(2,3)16-25(59)24-8-9-32-55(4)17-26(64)47(86-51-43(75)38(70)34(66)28(19-61)81-51)56(5,22-63)31(55)10-11-58(32,7)57(24,6)13-15-59/h8,23,25-52,60-76H,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-,55-,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
LZGILLQEOKZUOZ-KYBMKAFDSA-N

> <FORMULA>
C59H96O28

> <MOLECULAR_WEIGHT>
1253.389

> <EXACT_MASS>
1252.608812451

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
130.82019012847957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-3.4350070976666665

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08503079468604

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675595222492234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786214710193876

> <JCHEM_POLAR_SURFACE_AREA>
453.2800000000001

> <JCHEM_REFRACTIVITY>
291.3388999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.504   2.104   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.814   3.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      19.814   6.105   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      22.124   2.104   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      21.354   0.770   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      22.124  -0.564   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.434   0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.664   2.104   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      24.434   3.437   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      24.434  -1.897   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      23.664  -3.231   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      24.434  -4.565   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      23.664  -5.898   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.124  -5.898   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      22.124  -3.231   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      19.814  -4.565   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      19.044  -5.898   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      24.434  -7.232   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      25.974  -4.565   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      10.574   8.772   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9   44                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   43                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   41                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   31   39                                                       
CONECT   39   38                                                            
CONECT   40   22                                                            
CONECT   41   20                                                            
CONECT   42   16                                                            
CONECT   43   11                                                            
CONECT   44    3   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   86                                                  
CONECT   50   49   51   85                                                  
CONECT   51   50   52   84                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   83                                                  
CONECT   56   55   57   82                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58                                                            
CONECT   61   57   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73   81                                                  
CONECT   73   72   74   80                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75   71                                                       
CONECT   77   75   78                                                       
CONECT   78   77                                                            
CONECT   79   74                                                            
CONECT   80   73                                                            
CONECT   81   72                                                            
CONECT   82   56                                                            
CONECT   83   55                                                            
CONECT   84   51                                                            
CONECT   85   50                                                            
CONECT   86   49   87                                                       
CONECT   87   86                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₅₉H₉₆O₂₈

Average Mass

1253.3890 Da

Monoisotopic Mass

1252.60881 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)[C@@H](CO)O[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@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C59H96O28/c1-23-45(84-48-41(73)36(68)30(21-78-48)83-50-42(74)37(69)33(65)27(18-60)80-50)40(72)44(76)49(79-23)85-46-39(71)35(67)29(20-62)82-52(46)87-53(77)59-14-12-54(2,3)16-25(59)24-8-9-32-55(4)17-26(64)47(86-51-43(75)38(70)34(66)28(19-61)81-51)56(5,22-63)31(55)10-11-58(32,7)57(24,6)13-15-59/h8,23,25-52,60-76H,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-,55-,56-,57+,58+,59-/m0/s1

InChI Key

LZGILLQEOKZUOZ-KYBMKAFDSA-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
Polygala japonica	Plant	KNApSAcK

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
Fatty acyl
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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	-0.31	ALOGPS
logP	-3.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	453.28 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	291.34 m³·mol⁻¹	ChemAxon
Polarizability	130.82 Å³	ChemAxon
Number of Rings	10	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

9732001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11557226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Polygalasaponin J (NP0078071)

MOL for NP0078071 ((+)-Polygalasaponin J)

3D MOL for NP0078071 ((+)-Polygalasaponin J)

3D SDF for NP0078071 ((+)-Polygalasaponin J)

3D-SDF for NP0078071 ((+)-Polygalasaponin J)

PDB for NP0078071 ((+)-Polygalasaponin J)

3D PDB for NP0078071 ((+)-Polygalasaponin J)

SMILES for NP0078071 ((+)-Polygalasaponin J)

INCHI for NP0078071 ((+)-Polygalasaponin J)

Structure for NP0078071 ((+)-Polygalasaponin J)

3D Structure for NP0078071 ((+)-Polygalasaponin J)