NP-MRD: Showing NP-Card for (-)-Scabiosaponin C (NP0079288)

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Record Information

Version

2.0

Created at

2022-04-29 00:19:22 UTC

Updated at

2022-04-29 00:19:22 UTC

NP-MRD ID

NP0079288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Scabiosaponin C

Description

Scabiosaponin C 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. (-)-Scabiosaponin C is found in Scabiosa tschiliensis. Based on a literature review very few articles have been published on Scabiosaponin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202192D          

105116  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  1  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  2  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
    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  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
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.9770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    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
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M  END

     RDKit          3D

219230  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292202192D          

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M  END
> <DATABASE_ID>
NP0079288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C70H114O35/c1-26-38(74)55(103-58-49(85)43(79)33(24-93-58)99-59-51(87)46(82)40(76)30(21-72)97-59)54(90)62(95-26)104-56-44(80)34(101-60-52(88)47(83)41(77)31(22-73)98-60)25-94-63(56)102-37-12-13-67(6)35(66(37,4)5)11-14-69(8)36(67)10-9-27-28-19-65(2,3)15-17-70(28,18-16-68(27,69)7)64(91)105-61-53(89)48(84)42(78)32(100-61)23-92-57-50(86)45(81)39(75)29(20-71)96-57/h9,26,28-63,71-90H,10-25H2,1-8H3/t26-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1

> <INCHI_KEY>
UXJRCJIXBOHUFH-UIUIIMOQSA-N

> <FORMULA>
C70H114O35

> <MOLECULAR_WEIGHT>
1515.647

> <EXACT_MASS>
1514.714065371

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_ATOM_COUNT>
219

> <JCHEM_AVERAGE_POLARIZABILITY>
157.12647725476154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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>
0.15

> <JCHEM_LOGP>
-3.9906686833333285

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.929488258077464

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.555328444545518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6795484083086647

> <JCHEM_POLAR_SURFACE_AREA>
550.8900000000002

> <JCHEM_REFRACTIVITY>
347.0667999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.894   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.664   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.204   4.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.204   2.104   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.664   2.104   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      27.514   3.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      28.284   2.104   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      29.824   2.104   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      30.594   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.824  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.284  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.514   0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      27.514  -1.897   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      30.594  -1.897   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      32.134   0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      32.904  -0.564   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      25.974   6.105   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.964  -5.898   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.344  -5.898   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -0.976  12.773   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       1.334  11.439   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       3.644  12.773   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       4.414  14.107   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      -0.976  15.440   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -2.516  12.773   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   63  105                                             
CONECT    3    2    4   60                                                  
CONECT    4    3    5   58   59                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40   33   41                                                       
CONECT   41   40                                                            
CONECT   42   26                                                            
CONECT   43   25                                                            
CONECT   44   16                                                            
CONECT   45   12                                                            
CONECT   46   11   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   49                                                            
CONECT   57   48                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    3   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   67  104                                             
CONECT   63   62    2   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   62   68  103                                             
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   75   78                                             
CONECT   71   70   66   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   76   77                                             
CONECT   74   73   75                                                       
CONECT   75   74   70                                                       
CONECT   76   73                                                            
CONECT   77   73                                                            
CONECT   78   70   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   90                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   81   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   83   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93   97                                                  
CONECT   93   92   94  102                                                  
CONECT   94   93   95  101                                                  
CONECT   95   94   96  100                                                  
CONECT   96   95   97   98                                                  
CONECT   97   96   92                                                       
CONECT   98   96   99                                                       
CONECT   99   98                                                            
CONECT  100   95                                                            
CONECT  101   94                                                            
CONECT  102   93                                                            
CONECT  103   67                                                            
CONECT  104   62                                                            
CONECT  105    2                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  232    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₀H₁₁₄O₃₅

Average Mass

1515.6470 Da

Monoisotopic Mass

1514.71407 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C70H114O35/c1-26-38(74)55(103-58-49(85)43(79)33(24-93-58)99-59-51(87)46(82)40(76)30(21-72)97-59)54(90)62(95-26)104-56-44(80)34(101-60-52(88)47(83)41(77)31(22-73)98-60)25-94-63(56)102-37-12-13-67(6)35(66(37,4)5)11-14-69(8)36(67)10-9-27-28-19-65(2,3)15-17-70(28,18-16-68(27,69)7)64(91)105-61-53(89)48(84)42(78)32(100-61)23-92-57-50(86)45(81)39(75)29(20-71)96-57/h9,26,28-63,71-90H,10-25H2,1-8H3/t26-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/m0/s1

InChI Key

UXJRCJIXBOHUFH-UIUIIMOQSA-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
Scabiosa tschiliensis	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
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.15	ALOGPS
logP	-4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	550.89 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	347.07 m³·mol⁻¹	ChemAxon
Polarizability	157.13 Å³	ChemAxon
Number of Rings	12	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

C00043897

Chemspider ID

10187673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Scabiosaponin C (NP0079288)

MOL for NP0079288 ((-)-Scabiosaponin C)

3D MOL for NP0079288 ((-)-Scabiosaponin C)

3D SDF for NP0079288 ((-)-Scabiosaponin C)

3D-SDF for NP0079288 ((-)-Scabiosaponin C)

PDB for NP0079288 ((-)-Scabiosaponin C)

3D PDB for NP0079288 ((-)-Scabiosaponin C)

SMILES for NP0079288 ((-)-Scabiosaponin C)

INCHI for NP0079288 ((-)-Scabiosaponin C)

Structure for NP0079288 ((-)-Scabiosaponin C)

3D Structure for NP0079288 ((-)-Scabiosaponin C)