NP-MRD: Showing NP-Card for Ardisicrenoside G (NP0076186)

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Record Information

Version

2.0

Created at

2022-04-28 21:20:34 UTC

Updated at

2022-04-28 21:20:34 UTC

NP-MRD ID

NP0076186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ardisicrenoside G

Description

Ardisicrenoside G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ardisicrenoside G is found in Ardisia crenata and Ardisia japonica . Ardisicrenoside G was first documented in 1999 (PMID: 10212394). Based on a literature review very few articles have been published on Ardisicrenoside G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223202D          

 76 84  0  0  1  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    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

162170  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282223202D          

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    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 18 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  1  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
 28 27  1  1  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
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 29 38  1  6  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 43 46  1  6  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  3 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 64 67  1  6  0  0  0
 64 68  1  1  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 61 71  1  1  0  0  0
 71 72  1  0  0  0  0
 60 73  1  6  0  0  0
 58 74  1  6  0  0  0
 53 75  1  1  0  0  0
  2 76  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0076186

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O23/c1-22-32(58)36(62)39(65)43(70-22)76-42-38(64)34(60)26(19-55)72-46(42)73-27-20-69-45(41(35(27)61)75-44-40(66)37(63)33(59)25(18-54)71-44)74-31-11-12-50(5)28(48(31,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,47(67)68)14-15-53(24,21-56)30(57)17-52(23,51)7/h8,22,24-46,54-66H,9-21H2,1-7H3,(H,67,68)/t22-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1

> <INCHI_KEY>
LQOKWJKICXGHMS-PUCHDDKASA-N

> <FORMULA>
C53H86O23

> <MOLECULAR_WEIGHT>
1091.248

> <EXACT_MASS>
1090.555989029

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
115.16404213638498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,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}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.3228464643333318

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.86902333107276

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422409197025469

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744077892945

> <JCHEM_POLAR_SURFACE_AREA>
374.13

> <JCHEM_REFRACTIVITY>
259.0617000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,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}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-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       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      11.344  -8.566   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.034  -7.232   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.494  -4.565   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.274  -4.565   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.044  -5.898   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.354  -7.232   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.894  -7.232   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.584  -0.564   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      22.894   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.689  -2.919   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -2.102  -0.657   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   54   76                                             
CONECT    3    2    4   51                                                  
CONECT    4    3    5   49   50                                             
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   27                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16                                                            
CONECT   26   12                                                            
CONECT   27   11   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    3   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58   75                                             
CONECT   54   53    2   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   53   59   74                                             
CONECT   59   58   60                                                       
CONECT   60   59   61   73                                                  
CONECT   61   60   62   66   71                                             
CONECT   62   61   57   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   67   68                                             
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   64                                                            
CONECT   68   64   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   61   72                                                       
CONECT   72   71                                                            
CONECT   73   60                                                            
CONECT   74   58                                                            
CONECT   75   53                                                            
CONECT   76    2                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₈₆O₂₃

Average Mass

1091.2480 Da

Monoisotopic Mass

1090.55599 Da

IUPAC Name

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

Traditional Name

(2S,4aS,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,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}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-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]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6C[C@](C)(CC[C@]6(CO)[C@H](O)C[C@@]54C)C(O)=O)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C53H86O23/c1-22-32(58)36(62)39(65)43(70-22)76-42-38(64)34(60)26(19-55)72-46(42)73-27-20-69-45(41(35(27)61)75-44-40(66)37(63)33(59)25(18-54)71-44)74-31-11-12-50(5)28(48(31,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,47(67)68)14-15-53(24,21-56)30(57)17-52(23,51)7/h8,22,24-46,54-66H,9-21H2,1-7H3,(H,67,68)/t22-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53+/m0/s1

InChI Key

LQOKWJKICXGHMS-PUCHDDKASA-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
Ardisia crenata	LOTUS Database	35616633
Ardisia japonica	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
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Primary 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	-0.17	ALOGPS
logP	-1.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	374.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	259.06 m³·mol⁻¹	ChemAxon
Polarizability	115.16 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

C00038507

Chemspider ID

28514561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70689117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Koike K, Jia Z, Ohura S, Mochida S, Nikaido T: Minor triterpenoid saponins from Ardisia crenata. Chem Pharm Bull (Tokyo). 1999 Mar;47(3):434-5. doi: 10.1248/cpb.47.434. [PubMed:10212394 ]

Showing NP-Card for Ardisicrenoside G (NP0076186)

MOL for NP0076186 (Ardisicrenoside G)

3D MOL for NP0076186 (Ardisicrenoside G)

3D SDF for NP0076186 (Ardisicrenoside G)

3D-SDF for NP0076186 (Ardisicrenoside G)

PDB for NP0076186 (Ardisicrenoside G)

3D PDB for NP0076186 (Ardisicrenoside G)

SMILES for NP0076186 (Ardisicrenoside G)

INCHI for NP0076186 (Ardisicrenoside G)

Structure for NP0076186 (Ardisicrenoside G)

3D Structure for NP0076186 (Ardisicrenoside G)