NP-MRD: Showing NP-Card for (-)-Jegosaponin D (NP0072982)

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Record Information

Version

1.0

Created at

2022-04-28 18:15:01 UTC

Updated at

2022-04-28 18:15:01 UTC

NP-MRD ID

NP0072982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Jegosaponin D

Description

Jegosaponin D 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. (-)-Jegosaponin D is found in Styrax japonica SIEB.et ZUCC. and Styrax japonicus. It was first documented in 1998 (PMID: 9720318). Based on a literature review very few articles have been published on Jegosaponin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220152D          

 89 97  0  0  1  0            999 V2000
    9.1578   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0953   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

187195  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282220152D          

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    9.5703    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5703   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6328   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8575   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0072982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C/C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C62H98O27/c1-11-12-13-14-36(67)85-51-50(77)62(25-80-27(3)65)29(21-57(51,4)5)28-15-16-33-59(8)19-18-35(58(6,7)32(59)17-20-60(33,9)61(28,10)22-34(62)66)84-56-49(89-54-44(75)41(72)38(69)30(23-63)82-54)46(45(76)47(87-56)52(78)79)86-55-48(42(73)39(70)31(24-64)83-55)88-53-43(74)40(71)37(68)26(2)81-53/h13-15,26,29-35,37-51,53-56,63-64,66,68-77H,11-12,16-25H2,1-10H3,(H,78,79)/b14-13-/t26-,29-,30+,31+,32-,33+,34+,35-,37-,38+,39-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49+,50-,51-,53-,54-,55-,56+,59-,60+,61+,62-/m0/s1

> <INCHI_KEY>
UHZXCEMVIMFRAD-GPSGCUCASA-N

> <FORMULA>
C62H98O27

> <MOLECULAR_WEIGHT>
1275.439

> <EXACT_MASS>
1274.629547896

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
134.38080940252013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-[(2Z)-hex-2-enoyloxy]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.17324280433333353

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.909688014160446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840085085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543

> <JCHEM_POLAR_SURFACE_AREA>
426.73

> <JCHEM_REFRACTIVITY>
303.72360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-[(2Z)-hex-2-enoyloxy]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      17.095  -4.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.865  -2.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.095  -1.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.555  -1.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.785  -2.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.555  -4.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.245  -2.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.475  -4.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.935  -4.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.165  -2.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.935  -1.428   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.475  -1.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.245  -0.094   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.785  -0.094   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.624   1.437   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.705  -0.094   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.165  -0.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.625  -0.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.855  -1.428   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.625  -2.762   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.855  -4.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.315  -4.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.545  -2.762   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.315  -1.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.009  -0.612   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.261   0.111   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.005  -2.762   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.235  -4.095   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.005  -5.429   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.235  -6.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.695  -6.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.925  -5.429   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.695  -4.095   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.925  -2.762   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.615  -2.762   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.385  -1.428   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.925  -1.428   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.695  -2.762   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.925  -4.095   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.385  -4.095   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.546  -5.627   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.457  -4.256   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.235  -2.762   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.695  -0.094   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.925   1.239   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.615  -5.429   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.385  -6.763   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.615  -8.096   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.385  -9.430   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.925  -9.430   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.864  -7.465   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.094  -6.132   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.654  -4.742   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.337  -4.368   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.092  -5.273   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.253  -6.805   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.659  -7.431   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.139  -7.136   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.744  -4.995   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.968  -8.135   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.446  -6.107   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.784  -6.644   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.632  -5.273   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.235  -8.096   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.695 -10.764   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.615 -10.764   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.385 -12.097   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.925  -8.096   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.005  -8.096   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       3.235  -9.430   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.545  -8.096   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       9.395  -4.095   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.774   0.104   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.325  -0.094   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      15.555   1.239   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      16.325   2.573   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      17.865   2.573   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      15.555   3.907   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      17.865  -0.094   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      19.405  -2.762   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      20.175  -1.428   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      19.405  -0.094   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      21.715  -1.428   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      22.485  -0.094   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      21.715   1.239   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      22.485   2.573   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      24.025   2.573   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      17.148  -5.634   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      18.401  -4.911   0.000  0.00  0.00           C+0
CONECT    1    2    6   88   89                                             
CONECT    2    1    3   80                                                  
CONECT    3    2    4   79                                                  
CONECT    4    3    5   14   74                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   17   73                                             
CONECT   12   11    7   13   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   10   21   72                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   69                                                  
CONECT   31   30   32   68                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   32   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   66                                                  
CONECT   50   49   51   65                                                  
CONECT   51   50   52   64                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56   63                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   56                                                            
CONECT   63   55                                                            
CONECT   64   51                                                            
CONECT   65   50                                                            
CONECT   66   49   67                                                       
CONECT   67   66                                                            
CONECT   68   31                                                            
CONECT   69   30   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   20                                                            
CONECT   73   11                                                            
CONECT   74    4   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79    3                                                            
CONECT   80    2   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86                                                            
CONECT   88    1                                                            
CONECT   89    1                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₉₈O₂₇

Average Mass

1275.4390 Da

Monoisotopic Mass

1274.62955 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-[(2Z)-hex-2-enoyloxy]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-10-[(2Z)-hex-2-enoyloxy]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC\C=C/C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

InChI Identifier

InChI=1S/C62H98O27/c1-11-12-13-14-36(67)85-51-50(77)62(25-80-27(3)65)29(21-57(51,4)5)28-15-16-33-59(8)19-18-35(58(6,7)32(59)17-20-60(33,9)61(28,10)22-34(62)66)84-56-49(89-54-44(75)41(72)38(69)30(23-63)82-54)46(45(76)47(87-56)52(78)79)86-55-48(42(73)39(70)31(24-64)83-55)88-53-43(74)40(71)37(68)26(2)81-53/h13-15,26,29-35,37-51,53-56,63-64,66,68-77H,11-12,16-25H2,1-10H3,(H,78,79)/b14-13-/t26-,29-,30+,31+,32-,33+,34+,35-,37-,38+,39-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49+,50-,51-,53-,54-,55-,56+,59-,60+,61+,62-/m0/s1

InChI Key

UHZXCEMVIMFRAD-GPSGCUCASA-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
Styrax japonica SIEB.et ZUCC.	Plant	KNApSAcK
Styrax japonicus	LOTUS Database	35616633

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
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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	1.47	ALOGPS
logP	0.17	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	426.73 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	303.72 m³·mol⁻¹	ChemAxon
Polarizability	134.38 Å³	ChemAxon
Number of Rings	9	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

C00033085

Chemspider ID

8853279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10677932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang MK, Cai H, Peng SL, Ding LS, Wu FE, Chen YZ: Triterpenoid saponins from Berneuxia thebetica. Phytochemistry. 1998 Aug;48(8):1411-4. doi: 10.1016/s0031-9422(97)00850-9. [PubMed:9720318 ]

Showing NP-Card for (-)-Jegosaponin D (NP0072982)

MOL for NP0072982 ((-)-Jegosaponin D)

3D MOL for NP0072982 ((-)-Jegosaponin D)

3D SDF for NP0072982 ((-)-Jegosaponin D)

3D-SDF for NP0072982 ((-)-Jegosaponin D)

PDB for NP0072982 ((-)-Jegosaponin D)

3D PDB for NP0072982 ((-)-Jegosaponin D)

SMILES for NP0072982 ((-)-Jegosaponin D)

INCHI for NP0072982 ((-)-Jegosaponin D)

Structure for NP0072982 ((-)-Jegosaponin D)

3D Structure for NP0072982 ((-)-Jegosaponin D)