NP-MRD: Showing NP-Card for (-)-Scabiosaponin J (NP0079294)

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Record Information

Version

2.0

Created at

2022-04-29 00:19:40 UTC

Updated at

2022-04-29 00:19:40 UTC

NP-MRD ID

NP0079294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Scabiosaponin J

Description

(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 (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Scabiosaponin J is found in Scabiosa tschiliensis. Based on a literature review very few articles have been published on (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 (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202192D          

 86 95  0  0  1  0            999 V2000
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M  END

     RDKit          3D

182191  0  0  0  0  0  0  0  0999 V2000
    7.8478    1.9031   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292202192D          

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   -1.7605    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2355    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0605    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    5.4138    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
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0079294

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O27/c1-23-33(63)45(84-49-42(72)39(69)36(66)27(20-61)81-49)44(74)51(79-23)85-46-34(64)25(62)21-77-52(46)83-31-12-13-56(6)29(55(31,4)5)11-14-58(8)30(56)10-9-24-32-47(75)54(2,3)15-17-59(32,18-16-57(24,58)7)53(76)86-50-43(73)40(70)37(67)28(82-50)22-78-48-41(71)38(68)35(65)26(19-60)80-48/h9,23,25-52,60-75H,10-22H2,1-8H3/t23-,25+,26+,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
CMHGAZOUGNIEHH-TXOZVWKASA-N

> <FORMULA>
C59H96O27

> <MOLECULAR_WEIGHT>
1237.39

> <EXACT_MASS>
1236.613897831

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
129.38101215486662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <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 (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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>
0.31

> <JCHEM_LOGP>
-2.232189671000001

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.079554915660875

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.669688620444862

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001

> <JCHEM_REFRACTIVITY>
289.6411999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+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 (1S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.734  -1.897   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      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.034  -7.232   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.494  -4.565   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184  -8.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -8.566   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.494  -7.232   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.494  -9.899   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.724 -11.233   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.414  -9.899   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.874  -7.232   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -7.906   8.772   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.446   8.772   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -9.446   6.105   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -7.906   6.105   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -10.216   4.771   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -11.756   4.771   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -11.756   7.438   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -10.216  10.106   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -7.136  10.106   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   43   86                                             
CONECT    3    2    4   40                                                  
CONECT    4    3    5   38   39                                             
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   37                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   35                                                  
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   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
CONECT   35   16                                                            
CONECT   36   12                                                            
CONECT   37   11                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    3   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47   85                                             
CONECT   43   42    2   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   42   48   84                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55   59                                             
CONECT   51   50   46   52                                                  
CONECT   52   51   53   58                                                  
CONECT   53   52   54   56   57                                             
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   53                                                            
CONECT   57   53                                                            
CONECT   58   52                                                            
CONECT   59   50   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   64   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   83                                                  
CONECT   75   74   76   82                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   76                                                            
CONECT   82   75                                                            
CONECT   83   74                                                            
CONECT   84   47                                                            
CONECT   85   42                                                            
CONECT   86    2                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Value

Source

(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 (1S,4ar,6as,6BR,8ar,10S,12ar,12BR,14BS)-10-{[(2S,3R,4S,5R)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-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-carboxylic acid

Generator

Chemical Formula

C₅₉H₉₆O₂₇

Average Mass

1237.3900 Da

Monoisotopic Mass

1236.61390 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C59H96O27/c1-23-33(63)45(84-49-42(72)39(69)36(66)27(20-61)81-49)44(74)51(79-23)85-46-34(64)25(62)21-77-52(46)83-31-12-13-56(6)29(55(31,4)5)11-14-58(8)30(56)10-9-24-32-47(75)54(2,3)15-17-59(32,18-16-57(24,58)7)53(76)86-50-43(73)40(70)37(67)28(82-50)22-78-48-41(71)38(68)35(65)26(19-60)80-48/h9,23,25-52,60-75H,10-22H2,1-8H3/t23-,25+,26+,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1

InChI Key

CMHGAZOUGNIEHH-TXOZVWKASA-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 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
Oligosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.31	ALOGPS
logP	-2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	433.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	289.64 m³·mol⁻¹	ChemAxon
Polarizability	129.38 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

162980319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Scabiosaponin J (NP0079294)

MOL for NP0079294 ((-)-Scabiosaponin J)

3D MOL for NP0079294 ((-)-Scabiosaponin J)

3D SDF for NP0079294 ((-)-Scabiosaponin J)

3D-SDF for NP0079294 ((-)-Scabiosaponin J)

PDB for NP0079294 ((-)-Scabiosaponin J)

3D PDB for NP0079294 ((-)-Scabiosaponin J)

SMILES for NP0079294 ((-)-Scabiosaponin J)

INCHI for NP0079294 ((-)-Scabiosaponin J)

Structure for NP0079294 ((-)-Scabiosaponin J)

3D Structure for NP0079294 ((-)-Scabiosaponin J)