NP-MRD: Showing NP-Card for Elatoside D (NP0076498)

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Record Information

Version

2.0

Created at

2022-04-28 21:40:32 UTC

Updated at

2022-04-28 21:40:32 UTC

NP-MRD ID

NP0076498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Elatoside D

Description

Elatoside 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. Elatoside D is found in Aralia elata and Aralia elatal. Elatoside D was first documented in 2011 (PMID: 21889336). Based on a literature review a small amount of articles have been published on Elatoside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223402D          

 78 86  0  0  1  0            999 V2000
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M  END

     RDKit          3D

164172  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282223402D          

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    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 40 41  1  0  0  0  0
 37 42  1  6  0  0  0
 36 43  1  6  0  0  0
 35 44  1  1  0  0  0
 31 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  6  0  0  0
 50 53  1  1  0  0  0
 49 54  1  1  0  0  0
 48 55  1  1  0  0  0
 55 56  1  0  0  0  0
 30 57  1  1  0  0  0
 29 58  1  6  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 19 61  1  6  0  0  0
 11 62  1  6  0  0  0
  4 63  1  6  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 66 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 66 71  1  0  0  0  0
 71 72  1  1  0  0  0
 70 73  1  6  0  0  0
 69 74  1  1  0  0  0
 68 75  1  6  0  0  0
 75 76  1  0  0  0  0
  1 77  1  0  0  0  0
  1 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[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]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]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1

> <INCHI_KEY>
YSCJAYPKBYRXEZ-HJRRKDPKSA-N

> <FORMULA>
C54H86O24

> <MOLECULAR_WEIGHT>
1119.258

> <EXACT_MASS>
1118.550903649

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
117.08958663530561

> <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,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.6654670590000006

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.804185303875675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.337238287619793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364

> <JCHEM_POLAR_SURFACE_AREA>
391.20000000000005

> <JCHEM_REFRACTIVITY>
263.1630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[(2S,3R,4S,5R,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      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.676  -3.231   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.366  -7.232   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.986  -4.565   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.756  -5.898   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.895  -4.763   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      12.114   8.772   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      12.884  10.106   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2    6   77   78                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   63                                             
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   19                                                  
CONECT   11   10   12   16   62                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   58                                                  
CONECT   30   29   31   57                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   31   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55                                                            
CONECT   57   30                                                            
CONECT   58   29   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   19                                                            
CONECT   62   11                                                            
CONECT   63    4   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   75                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   73                                                  
CONECT   71   70   66   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74   69                                                            
CONECT   75   68   76                                                       
CONECT   76   75                                                            
CONECT   77    1                                                            
CONECT   78    1                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₆O₂₄

Average Mass

1119.2580 Da

Monoisotopic Mass

1118.55090 Da

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[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]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]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)/t23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1

InChI Key

YSCJAYPKBYRXEZ-HJRRKDPKSA-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
Aralia elata	Plant	KNApSAcK
Aralia elatal	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
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	0.93	ALOGPS
logP	-0.67	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	263.16 m³·mol⁻¹	ChemAxon
Polarizability	117.09 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

C00039105

Chemspider ID

26616197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56662700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nhiem NX, Lim HY, Kiem PV, Minh CV, Thu VK, Tai BH, Quang TH, Song SB, Kim YH: Oleanane-type triterpene saponins from the bark of Aralia elata and their NF-kappaB inhibition and PPAR activation signal pathway. Bioorg Med Chem Lett. 2011 Oct 15;21(20):6143-7. doi: 10.1016/j.bmcl.2011.08.024. Epub 2011 Aug 8. [PubMed:21889336 ]

Showing NP-Card for Elatoside D (NP0076498)

MOL for NP0076498 (Elatoside D)

3D MOL for NP0076498 (Elatoside D)

3D SDF for NP0076498 (Elatoside D)

3D-SDF for NP0076498 (Elatoside D)

PDB for NP0076498 (Elatoside D)

3D PDB for NP0076498 (Elatoside D)

SMILES for NP0076498 (Elatoside D)

INCHI for NP0076498 (Elatoside D)

Structure for NP0076498 (Elatoside D)

3D Structure for NP0076498 (Elatoside D)