NP-MRD: Showing NP-Card for Arganine C (NP0080459)

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Record Information

Version

1.0

Created at

2022-04-29 01:28:52 UTC

Updated at

2022-04-29 01:28:52 UTC

NP-MRD ID

NP0080459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arganine C

Description

Arganine C 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. Arganine C is found in Argania spinosa, Crossopteryx febrifuga, Diploknema butyracea, Mimusops elengi, Mimusops laurifolia and Tieghemella heckelii. It was first documented in 2002 (PMID: 12502347). Based on a literature review a significant number of articles have been published on Arganine C (PMID: 35490355) (PMID: 35490354) (PMID: 35490353) (PMID: 23472456).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203282D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292203282D          

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   -8.7730    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1855    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7730    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.1855    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0080459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H94O28/c1-21-32(66)35(69)38(72)48(79-21)83-43-28(64)19-77-47(41(43)75)82-42-22(2)80-49(40(74)37(42)71)84-44-33(67)27(63)18-78-51(44)86-52(76)58-12-11-53(3,4)13-24(58)23-9-10-30-54(5)14-26(62)46(85-50-39(73)36(70)34(68)29(17-59)81-50)55(6,20-60)45(54)25(61)15-57(30,8)56(23,7)16-31(58)65/h9,21-22,24-51,59-75H,10-20H2,1-8H3/t21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58+/m0/s1

> <INCHI_KEY>
SHKGFTXUBGNKSG-YMGHLUITSA-N

> <FORMULA>
C58H94O28

> <MOLECULAR_WEIGHT>
1239.362

> <EXACT_MASS>
1238.593162387

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
128.4646357192413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-4.297338053000001

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.083239712231983

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673613860919527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505493555948

> <JCHEM_POLAR_SURFACE_AREA>
453.2800000000001

> <JCHEM_REFRACTIVITY>
286.94069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.596   4.771   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.906   3.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.906   0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.216   4.771   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.446   6.105   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.756   7.438   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.526   6.105   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.756   4.771   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -12.526   3.437   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.066   6.105   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -14.836   7.438   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -14.066   8.772   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -16.376  10.106   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -17.146   8.772   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -16.376   7.438   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -17.146   6.105   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -18.686   8.772   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -17.146  11.439   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -14.066  11.439   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -12.526   8.772   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -7.906   6.105   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       3.035   4.969   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2    6   86                                                  
CONECT    2    1    3   85                                                  
CONECT    3    2    4   84                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   23   83                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21   82                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27   81                                             
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28   80                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   79                                                  
CONECT   30   29   31   35   38                                             
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36   37                                             
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33                                                            
CONECT   37   33                                                            
CONECT   38   30   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   78                                                  
CONECT   45   44   46   77                                                  
CONECT   46   45   41   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   76                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   75                                                  
CONECT   61   60   62   64                                                  
CONECT   62   61   57   63                                                  
CONECT   63   62                                                            
CONECT   64   61   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   74                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   72                                                  
CONECT   70   69   65   71                                                  
CONECT   71   70                                                            
CONECT   72   69                                                            
CONECT   73   68                                                            
CONECT   74   67                                                            
CONECT   75   60                                                            
CONECT   76   50                                                            
CONECT   77   45                                                            
CONECT   78   44                                                            
CONECT   79   29                                                            
CONECT   80   27                                                            
CONECT   81   22                                                            
CONECT   82   20                                                            
CONECT   83   14                                                            
CONECT   84    3                                                            
CONECT   85    2                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₄O₂₈

Average Mass

1239.3620 Da

Monoisotopic Mass

1238.59316 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C58H94O28/c1-21-32(66)35(69)38(72)48(79-21)83-43-28(64)19-77-47(41(43)75)82-42-22(2)80-49(40(74)37(42)71)84-44-33(67)27(63)18-78-51(44)86-52(76)58-12-11-53(3,4)13-24(58)23-9-10-30-54(5)14-26(62)46(85-50-39(73)36(70)34(68)29(17-59)81-50)55(6,20-60)45(54)25(61)15-57(30,8)56(23,7)16-31(58)65/h9,21-22,24-51,59-75H,10-20H2,1-8H3/t21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-,54+,55-,56+,57+,58+/m0/s1

InChI Key

SHKGFTXUBGNKSG-YMGHLUITSA-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
Argania spinosa	LOTUS Database	35616633
Crossopteryx febrifuga	LOTUS Database	35616633
Diploknema butyracea	LOTUS Database	35616633
Mimusops elengi	LOTUS Database	35616633
Mimusops laurifolia	LOTUS Database	35616633
Tieghemella heckelii	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
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Steroid
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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	-0.64	ALOGPS
logP	-4.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	453.28 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	286.94 m³·mol⁻¹	ChemAxon
Polarizability	128.46 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

C00045651

Chemspider ID

10235843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21603545

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Chafchaouni-Moussaoui I, Charrouf Z, Guillaume D: Triterpenoids from Argania spinosa: 20 years of research. Nat Prod Commun. 2013 Jan;8(1):43-6. [PubMed:23472456 ]
Gosse B, Gnabre J, Bates RB, Dicus CW, Nakkiew P, Huang RC: Antiviral saponins from Tieghemella heckelii. J Nat Prod. 2002 Dec;65(12):1942-4. doi: 10.1021/np020165g. [PubMed:12502347 ]

Showing NP-Card for Arganine C (NP0080459)

MOL for NP0080459 (Arganine C)

3D MOL for NP0080459 (Arganine C)

3D SDF for NP0080459 (Arganine C)

3D-SDF for NP0080459 (Arganine C)

PDB for NP0080459 (Arganine C)

3D PDB for NP0080459 (Arganine C)

SMILES for NP0080459 (Arganine C)

INCHI for NP0080459 (Arganine C)

Structure for NP0080459 (Arganine C)

3D Structure for NP0080459 (Arganine C)