NP-MRD: Showing NP-Card for (-)-Ternstroemiaside E (NP0080101)

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Record Information

Version

1.0

Created at

2022-04-29 01:09:49 UTC

Updated at

2022-04-29 01:09:49 UTC

NP-MRD ID

NP0080101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ternstroemiaside E

Description

Ternstroemiaside E 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. (-)-Ternstroemiaside E is found in Ternstroemia japonica and Ternstromia japonica. It was first documented in 2022 (PMID: 35490333). Based on a literature review a significant number of articles have been published on Ternstroemiaside E (PMID: 35490322) (PMID: 35490304) (PMID: 35490329) (PMID: 35490305).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203092D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292203092D          

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   11.0642    0.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0642    1.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2392    1.9595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0080101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@H](O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C[C@@]54C)OC(C)=O)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C62H100O29/c1-24-35(67)39(71)44(76)53(82-24)90-49-42(74)38(70)30(22-65)86-55(49)88-47-46(78)48(51(79)80)89-56(50(47)91-54-45(77)41(73)37(69)29(21-64)85-54)87-33-13-14-59(7)31(58(33,5)6)12-15-60(8)32(59)11-10-26-27-18-57(3,4)16-17-62(27,34(83-25(2)66)19-61(26,60)9)23-81-52-43(75)40(72)36(68)28(20-63)84-52/h10,24,27-50,52-56,63-65,67-78H,11-23H2,1-9H3,(H,79,80)/t24-,27-,28+,29+,30+,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50+,52+,53-,54-,55-,56+,59-,60+,61+,62+/m0/s1

> <INCHI_KEY>
RYHNQWOFRCJVGC-KFKZUBPMSA-N

> <FORMULA>
C62H100O29

> <MOLECULAR_WEIGHT>
1309.453

> <EXACT_MASS>
1308.6350272

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
133.88762847610533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-(acetyloxy)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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>
0.45

> <JCHEM_LOGP>
-2.1543097026666675

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.809108966919013

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554839818624

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364

> <JCHEM_POLAR_SURFACE_AREA>
459.35000000000014

> <JCHEM_REFRACTIVITY>
304.73920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-(acetyloxy)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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                                 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      17.573  -4.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.343  -3.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.573  -1.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.033  -1.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.263  -3.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.033  -4.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.723  -3.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.953  -4.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.413  -4.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.643  -3.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.413  -1.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.953  -1.677   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.723  -0.343   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.263  -0.343   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.033   0.990   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.263   2.324   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.033   3.658   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.723   2.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.183  -0.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.643  -0.343   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.103  -0.343   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.333  -1.677   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.103  -3.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.333  -4.344   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.793  -4.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.023  -3.011   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.793  -1.677   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.487  -0.861   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.739  -0.138   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.483  -3.011   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.713  -4.344   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.483  -5.678   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.713  -7.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.173  -7.012   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.403  -5.678   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.173  -4.344   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.403  -3.011   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.137  -3.011   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.907  -1.677   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.447  -1.677   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.217  -3.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.447  -4.344   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.907  -4.344   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.068  -5.876   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -3.978  -4.505   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.757  -3.011   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.217  -0.343   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.447   0.990   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.137  -5.678   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.907  -7.012   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.137  -8.345   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.907  -9.679   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.447  -9.679   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.048  -8.977   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.616  -6.381   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.176  -4.991   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.892  -5.156   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.646  -6.061   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.186  -6.061   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -3.807  -7.593   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.214  -8.219   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.226  -6.704   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.299  -5.782   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.835  -7.366   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.677  -8.119   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.951  -6.562   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.868  -8.904   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.217 -11.013   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.137 -11.013   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -0.907 -12.346   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       1.403  -8.345   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.483  -8.345   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.713  -9.679   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.023  -8.345   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       9.873  -4.344   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      11.252  -0.145   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.803  -0.343   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      18.343  -0.343   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      19.113   0.990   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      20.653   0.990   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      21.423   2.324   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      20.653   3.658   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      19.113   3.658   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      18.343   2.324   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      18.343   4.991   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      19.113   6.325   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      21.423   4.991   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      22.963   2.324   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      21.423  -0.343   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      17.627  -5.883   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      18.879  -5.160   0.000  0.00  0.00           C+0
CONECT    1    2    6   90   91                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   77                                             
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   23                                                  
CONECT   11   10   12   20   76                                             
CONECT   12   11    7   13   19                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   10   24   75                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   72                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   36   49                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47                                                            
CONECT   49   35   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   69                                                  
CONECT   53   52   54   68                                                  
CONECT   54   53   55   67                                                  
CONECT   55   54   50   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   66                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   57                                                       
CONECT   64   62                                                            
CONECT   65   61                                                            
CONECT   66   60                                                            
CONECT   67   54                                                            
CONECT   68   53                                                            
CONECT   69   52   70                                                       
CONECT   70   69                                                            
CONECT   71   34                                                            
CONECT   72   33   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   23                                                            
CONECT   76   11                                                            
CONECT   77    4   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   84                                                  
CONECT   80   79   81   89                                                  
CONECT   81   80   82   88                                                  
CONECT   82   81   83   87                                                  
CONECT   83   82   84   85                                                  
CONECT   84   83   79                                                       
CONECT   85   83   86                                                       
CONECT   86   85                                                            
CONECT   87   82                                                            
CONECT   88   81                                                            
CONECT   89   80                                                            
CONECT   90    1                                                            
CONECT   91    1                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₀₀O₂₉

Average Mass

1309.4530 Da

Monoisotopic Mass

1308.63503 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-(acetyloxy)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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,8aS,12aS,14aR,14bR)-8-(acetyloxy)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@H](O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C[C@@]54C)OC(C)=O)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C62H100O29/c1-24-35(67)39(71)44(76)53(82-24)90-49-42(74)38(70)30(22-65)86-55(49)88-47-46(78)48(51(79)80)89-56(50(47)91-54-45(77)41(73)37(69)29(21-64)85-54)87-33-13-14-59(7)31(58(33,5)6)12-15-60(8)32(59)11-10-26-27-18-57(3,4)16-17-62(27,34(83-25(2)66)19-61(26,60)9)23-81-52-43(75)40(72)36(68)28(20-63)84-52/h10,24,27-50,52-56,63-65,67-78H,11-23H2,1-9H3,(H,79,80)/t24-,27-,28+,29+,30+,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50+,52+,53-,54-,55-,56+,59-,60+,61+,62+/m0/s1

InChI Key

RYHNQWOFRCJVGC-KFKZUBPMSA-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
Ternstroemia japonica	Plant	KNApSAcK
Ternstromia japonica	-	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
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	0.45	ALOGPS
logP	-2.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	459.35 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	304.74 m³·mol⁻¹	ChemAxon
Polarizability	133.89 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

C00045104

Chemspider ID

9609688

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11434824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Singh G, Chawla PA, Faruk A, Chawla V, Kaur A: Computational Design of Molecularly Imprinted Polymers in Drug Delivery Systems: A Comprehensive Review. Curr Drug Deliv. 2022 Apr 27. pii: CDD-EPUB-122965. doi: 10.2174/1567201819666220427134549. [PubMed:35490322 ]
Gong XY, Ma WT, Yu YZ, Fang K, Yang Y, Tcherkez G, Adams MA: Overestimated gains in water-use efficiency by global forests. Glob Chang Biol. 2022 Apr 30. doi: 10.1111/gcb.16221. [PubMed:35490304 ]
He B, Huang Z, Huang C, Nice EC: Clinical applications of plasma proteomics and peptidomics: Towards precision medicine. Proteomics Clin Appl. 2022 May 1:e2100097. doi: 10.1002/prca.202100097. [PubMed:35490333 ]
Zeynalova A, Sanli Det, Agar Eh, Yildirim D, Tuzuner F: CT findings of the massive air embolism in a case with thorasic gunshot wound: A special case report as if a whole body pneumo-angiography was performed. Curr Med Imaging. 2022 Apr 26. pii: CMIR-EPUB-122924. doi: 10.2174/0929866529666220426121222. [PubMed:35490329 ]
Hosein Yazdi A, Zarrinpour V, Moslemi E, ForghaniFard MM: A signature of three microRNAs is a potential diagnostic biomarker for glioblastoma. Iran Biomed J. 2022 May 1. pii: A-10-4855-1. [PubMed:35490305 ]

Showing NP-Card for (-)-Ternstroemiaside E (NP0080101)

MOL for NP0080101 ((-)-Ternstroemiaside E)

3D MOL for NP0080101 ((-)-Ternstroemiaside E)

3D SDF for NP0080101 ((-)-Ternstroemiaside E)

3D-SDF for NP0080101 ((-)-Ternstroemiaside E)

PDB for NP0080101 ((-)-Ternstroemiaside E)

3D PDB for NP0080101 ((-)-Ternstroemiaside E)

SMILES for NP0080101 ((-)-Ternstroemiaside E)

INCHI for NP0080101 ((-)-Ternstroemiaside E)

Structure for NP0080101 ((-)-Ternstroemiaside E)

3D Structure for NP0080101 ((-)-Ternstroemiaside E)