NP-MRD: Showing NP-Card for Amaranthussaponin III (NP0085077)

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Record Information

Version

2.0

Created at

2022-04-29 05:40:49 UTC

Updated at

2022-04-29 05:40:49 UTC

NP-MRD ID

NP0085077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amaranthussaponin III

Description

Amaranthussaponin III belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Amaranthussaponin III is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Amaranthussaponin III has been detected, but not quantified in, cereals and cereal products. Amaranthussaponin III is found in Amaranthus hypochondriacus . This could make amaranthussaponin III a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241216492D          

 66 73  0  0  0  0            999 V2000
   -1.4286   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5722   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2444   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1842   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1436   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8572   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4297   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8597   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 66  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
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 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 59  1  0  0  0  0
 57 58  1  0  0  0  0
 57 64  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 63  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241216492D          

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M  END
> <DATABASE_ID>
NP0085077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)

> <INCHI_KEY>
TZCDWUQFJLHHQX-UHFFFAOYSA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.0632

> <EXACT_MASS>
940.466780122

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
99.46257401332485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.4296820153333346

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.800922309094249

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4705465614722684

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054958803187

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
225.86990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.667  -2.695   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -3.465   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.333  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -3.465   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668  -5.005   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335  -3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.335   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.336   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.336   3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.323  -4.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.332  -3.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.344  -4.643   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.332  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -0.385   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.336  -1.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   1.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.003   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.003   3.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   4.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   5.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.338   1.155   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.003   0.385   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.003  -1.155   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.338  -1.925   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.338  -3.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.003  -4.235   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.670  -1.155   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.005  -1.925   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -1.155   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.671  -1.925   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  -4.235   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.005  -3.465   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.670  -4.235   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.670  -5.775   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.333  -1.155   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.668  -0.385   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668   1.155   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.000   1.925   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.333   1.925   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.335  -0.385   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.000  -1.155   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.000  -2.695   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.335  -3.465   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.670  -2.695   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.002  -3.465   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.002  -5.005   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -10.670  -1.155   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.002  -0.385   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.002   1.155   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -14.671  -0.385   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -13.337  -1.155   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.337  -2.695   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.671  -3.465   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.437  -2.490   0.000  0.00  0.00           C+0
CONECT    1    2   17   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4                                                            
CONECT    6    7   17   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25   66                                             
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   31                                                       
CONECT   16   17                                                            
CONECT   17    1    6   16   18                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    6   10   19   21                                             
CONECT   21   20   22                                                       
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    9   13   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   14   27   29   34                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   15   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   28   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38   45                                                  
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   40   43   45                                                  
CONECT   45   37   44   46                                                  
CONECT   46   45                                                            
CONECT   47    3   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   53                                                            
CONECT   53   48   52   54                                                  
CONECT   54    4   53   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57                                                            
CONECT   59   56   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   60   62   64                                                  
CONECT   64   57   63   65                                                  
CONECT   65   64                                                            
CONECT   66    9                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
3,5-Dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₄₇H₇₂O₁₉

Average Mass

941.0632 Da

Monoisotopic Mass

940.46678 Da

IUPAC Name

3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[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}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)

InChI Key

TZCDWUQFJLHHQX-UHFFFAOYSA-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
Amaranthus hypochondriacus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Disaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
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	1	ALOGPS
logP	0.43	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	225.87 m³·mol⁻¹	ChemAxon
Polarizability	99.46 Å³	ChemAxon
Number of Rings	8	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

HMDB0041230

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021132

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Amaranthussaponin III (NP0085077)

MOL for NP0085077 (Amaranthussaponin III)

3D MOL for NP0085077 (Amaranthussaponin III)

3D SDF for NP0085077 (Amaranthussaponin III)

3D-SDF for NP0085077 (Amaranthussaponin III)

PDB for NP0085077 (Amaranthussaponin III)

3D PDB for NP0085077 (Amaranthussaponin III)

SMILES for NP0085077 (Amaranthussaponin III)

INCHI for NP0085077 (Amaranthussaponin III)

Structure for NP0085077 (Amaranthussaponin III)

3D Structure for NP0085077 (Amaranthussaponin III)