NP-MRD: Showing NP-Card for Pedunsaponin C (NP0141203)

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Record Information

Version

2.0

Created at

2022-06-29 22:17:26 UTC

Updated at

2022-06-29 22:17:26 UTC

NP-MRD ID

NP0141203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pedunsaponin C

Description

Pedunsaponin C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Pedunsaponin C was first documented in 2017 (PMID: 27608163). Based on a literature review very few articles have been published on Pedunsaponin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

 56 62  0  0  1  0            999 V2000
    4.4270   -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   -0.3020    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
    6.4895    0.4125    0.0000 C   0  0  1  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
    5.2520    1.1270    0.0000 C   0  0  2  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  2  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  0  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  2  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    2.5559    0.0000 O   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  1  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  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   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
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    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  2  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    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
  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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  1  0  0  0
 16 28  1  6  0  0  0
 15 29  1  6  0  0  0
 10 30  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 48 53  1  1  0  0  0
 47 54  1  6  0  0  0
 46 55  1  1  0  0  0
 35 56  1  6  0  0  0
M  END

     RDKit          3D

122128  0  0  0  0  0  0  0  0999 V2000
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   -7.5131    0.2334   -3.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4651    0.2342   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1450   -0.1270   -0.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4415   -1.4438    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8434    0.8628    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    1.2101    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5271    1.4220    0.9275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6883    2.8331    0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    0.9288    0.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9028    2.1103   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921   -0.1703   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -1.0092   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0767    0.2177    0.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6863    0.2741    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1539   -1.1217    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7666    1.8007    1.2805 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8161    0.3833    2.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8679    0.7774    3.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    1.3760    2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    2.6130    3.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.2733    3.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5869   -2.1839   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -1.4160   -1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1060   -3.3460   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306302200172D          

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    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    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  2  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    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
  2  1  1  1  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  1  0  0  0
 16 28  1  6  0  0  0
 15 29  1  6  0  0  0
 10 30  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 48 53  1  1  0  0  0
 47 54  1  6  0  0  0
 46 55  1  1  0  0  0
 35 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O14/c1-37(2)15-16-39(5)20(17-37)19-9-10-23-40(6)13-12-24(38(3,4)22(40)11-14-41(23,7)42(19,8)33(50)32(39)49)54-36-29(48)30(28(47)31(56-36)34(51)52)55-35-27(46)26(45)25(44)21(18-43)53-35/h9,20-31,33,35-36,43-48,50H,10-18H2,1-8H3,(H,51,52)/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,35-,36+,39-,40-,41+,42-/m0/s1

> <INCHI_KEY>
VYTWIZBCCNZQHS-IIHVYEADSA-N

> <FORMULA>
C42H66O14

> <MOLECULAR_WEIGHT>
794.976

> <EXACT_MASS>
794.445256805

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       8.264  -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  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   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   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+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       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.274   0.770   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      18.274   3.437   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      19.044   4.771   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7   31   32                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   30                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   10   16   29                                             
CONECT   16   15   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24   27                                             
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25   26                                             
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   19                                                            
CONECT   28   16                                                            
CONECT   29   15                                                            
CONECT   30   10                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   56                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37                                                            
CONECT   44   36   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   46                                                            
CONECT   56   35                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₁₄

Average Mass

794.9760 Da

Monoisotopic Mass

794.44526 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(C)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)C2=O

InChI Identifier

InChI=1S/C42H66O14/c1-37(2)15-16-39(5)20(17-37)19-9-10-23-40(6)13-12-24(38(3,4)22(40)11-14-41(23,7)42(19,8)33(50)32(39)49)54-36-29(48)30(28(47)31(56-36)34(51)52)55-35-27(46)26(45)25(44)21(18-43)53-35/h9,20-31,33,35-36,43-48,50H,10-18H2,1-8H3,(H,51,52)/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,35-,36+,39-,40-,41+,42-/m0/s1

InChI Key

VYTWIZBCCNZQHS-IIHVYEADSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
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

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

114545072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101223686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang C, Zhang M, Lei B, Gong G, Yue G, Chang X, Sun X, Tian Y, Chen H: Active saponins from root of Pueraria peduncularis (Grah. ex Benth.) Benth. and their molluscicidal effects on Pomacea canaliculata. Pest Manag Sci. 2017 Jun;73(6):1143-1147. doi: 10.1002/ps.4432. Epub 2016 Oct 27. [PubMed:27608163 ]

Showing NP-Card for Pedunsaponin C (NP0141203)

MOL for NP0141203 (Pedunsaponin C)

3D MOL for NP0141203 (Pedunsaponin C)

3D SDF for NP0141203 (Pedunsaponin C)

3D-SDF for NP0141203 (Pedunsaponin C)

PDB for NP0141203 (Pedunsaponin C)

3D PDB for NP0141203 (Pedunsaponin C)

SMILES for NP0141203 (Pedunsaponin C)

INCHI for NP0141203 (Pedunsaponin C)

Structure for NP0141203 (Pedunsaponin C)

3D Structure for NP0141203 (Pedunsaponin C)