NP-MRD: Showing NP-Card for (-)-Polygalasaponin XLII (NP0082408)

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Record Information

Version

1.0

Created at

2022-04-29 03:26:21 UTC

Updated at

2022-04-29 03:26:22 UTC

NP-MRD ID

NP0082408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Polygalasaponin XLII

Description

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-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}-5-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5R,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,14,14a,14b-icosahydropicene-4-carboxylic acid 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 XLII is found in Polygala glomerata . Based on a literature review very few articles have been published on (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-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}-5-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5R,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,14,14a,14b-icosahydropicene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205262D          

 91100  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
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    2.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  1  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
   -2.5855   -1.0164    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    0.4125    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   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -3.1599    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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  1  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
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
   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
    7.7270    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    8.9862    0.0000 C   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
  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
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
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 24 28  1  6  0  0  0
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 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  6  0  0  0
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 39 40  1  0  0  0  0
 22 41  1  6  0  0  0
 20 42  1  6  0  0  0
 16 43  1  6  0  0  0
 11 44  1  1  0  0  0
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M  END

     RDKit          3D

185194  0  0  0  0  0  0  0  0999 V2000
  -10.7346   -7.1148   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5142   -6.4769   -1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8908   -5.6209   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6931   -4.3749    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292205262D          

 91100  0  0  1  0            999 V2000
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    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0082408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C64H94O27/c1-28-49(88-53-45(74)41(70)34(68)26-83-53)44(73)47(76)54(84-28)89-51-48(77)50(87-40(69)15-11-30-10-13-35(81-8)36(22-30)82-9)29(2)85-56(51)91-58(80)63-19-18-59(3,4)23-32(63)31-12-14-38-60(5)24-33(67)52(90-55-46(75)43(72)42(71)37(25-65)86-55)62(7,57(78)79)39(60)16-17-61(38,6)64(31,27-66)21-20-63/h10-13,15,22,28-29,32-34,37-39,41-56,65-68,70-77H,14,16-21,23-27H2,1-9H3,(H,78,79)/b15-11+/t28-,29+,32-,33-,34+,37+,38+,39+,41-,42-,43-,44-,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,60+,61+,62-,63-,64-/m0/s1

> <INCHI_KEY>
BFZSPLROFPCIFL-YTRPWXPDSA-N

> <FORMULA>
C64H94O27

> <MOLECULAR_WEIGHT>
1295.429

> <EXACT_MASS>
1294.598247767

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
136.22901311046647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-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}-5-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5R,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,14,14a,14b-icosahydropicene-4-carboxylic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.292979300333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.771987157490015

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.16665723389818

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686752349186

> <JCHEM_POLAR_SURFACE_AREA>
415.7300000000001

> <JCHEM_REFRACTIVITY>
311.5932000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-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}-5-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <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  O   UNK     0      -0.689   4.459   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.102   2.197   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.724   4.771   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.504   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.814   3.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      17.504   4.771   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      19.814   6.105   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      22.124   2.104   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      21.354   0.770   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      22.124  -0.564   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.434   0.770   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.664   2.104   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      24.434   3.437   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      24.434  -1.897   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      19.814   0.770   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      14.424  10.106   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      12.884  10.106   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      15.194  11.439   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.424  12.773   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.194  14.107   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.734  14.107   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      17.504  15.440   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      16.734  16.774   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      15.194  16.774   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      14.424  15.440   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      17.504  18.108   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      19.044  18.108   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      19.044  15.440   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      19.814  16.774   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4    9   46                                             
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   44                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   43                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   42                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   19   25   28                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   30   36                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   32   40                                                       
CONECT   40   39                                                            
CONECT   41   22                                                            
CONECT   42   20                                                            
CONECT   43   16                                                            
CONECT   44   11   45                                                       
CONECT   45   44                                                            
CONECT   46    3   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   91                                                  
CONECT   52   51   53   76                                                  
CONECT   53   52   54   75                                                  
CONECT   54   53   49   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   74                                                  
CONECT   58   57   59   73                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
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   58                                                            
CONECT   74   57                                                            
CONECT   75   53                                                            
CONECT   76   52   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   89                                                  
CONECT   84   83   85   87                                                  
CONECT   85   84   86                                                       
CONECT   86   85   81                                                       
CONECT   87   84   88                                                       
CONECT   88   87                                                            
CONECT   89   83   90                                                       
CONECT   90   89                                                            
CONECT   91   51                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  200    0
END

View in JSmol

Synonyms

Value

Source

(2S,3R,4S,4AR,6ar,6BR,8as,12as,14ar,14BR)-8a-({[(2S,3R,4S,5R,6R)-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}-5-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5R,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,14,14a,14b-icosahydropicene-4-carboxylate

Generator

Chemical Formula

C₆₄H₉₄O₂₇

Average Mass

1295.4290 Da

Monoisotopic Mass

1294.59825 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C64H94O27/c1-28-49(88-53-45(74)41(70)34(68)26-83-53)44(73)47(76)54(84-28)89-51-48(77)50(87-40(69)15-11-30-10-13-35(81-8)36(22-30)82-9)29(2)85-56(51)91-58(80)63-19-18-59(3,4)23-32(63)31-12-14-38-60(5)24-33(67)52(90-55-46(75)43(72)42(71)37(25-65)86-55)62(7,57(78)79)39(60)16-17-61(38,6)64(31,27-66)21-20-63/h10-13,15,22,28-29,32-34,37-39,41-56,65-68,70-77H,14,16-21,23-27H2,1-9H3,(H,78,79)/b15-11+/t28-,29+,32-,33-,34+,37+,38+,39+,41-,42-,43-,44-,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,60+,61+,62-,63-,64-/m0/s1

InChI Key

BFZSPLROFPCIFL-YTRPWXPDSA-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 glomerata	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-alpha-hydroxysteroid
Hydroxysteroid
15-hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Tricarboxylic acid or derivatives
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.56	ALOGPS
logP	1.29	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	415.73 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	311.59 m³·mol⁻¹	ChemAxon
Polarizability	136.23 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

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

162909159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Polygalasaponin XLII (NP0082408)

MOL for NP0082408 ((-)-Polygalasaponin XLII)

3D MOL for NP0082408 ((-)-Polygalasaponin XLII)

3D SDF for NP0082408 ((-)-Polygalasaponin XLII)

3D-SDF for NP0082408 ((-)-Polygalasaponin XLII)

PDB for NP0082408 ((-)-Polygalasaponin XLII)

3D PDB for NP0082408 ((-)-Polygalasaponin XLII)

SMILES for NP0082408 ((-)-Polygalasaponin XLII)

INCHI for NP0082408 ((-)-Polygalasaponin XLII)

Structure for NP0082408 ((-)-Polygalasaponin XLII)

3D Structure for NP0082408 ((-)-Polygalasaponin XLII)