NP-MRD: Showing NP-Card for Quinoasaponin 5 (NP0073696)

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Record Information

Version

2.0

Created at

2022-04-28 18:55:14 UTC

Updated at

2022-04-28 18:55:14 UTC

NP-MRD ID

NP0073696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quinoasaponin 5

Description

(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aS,12bR,14bS)-2-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Quinoasaponin 5 is found in Chenopodium quinoa and Chenopodium quinoa Wild. . Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aS,12bR,14bS)-2-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220552D          

 70 77  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  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
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  7 12  1  0  0  0  0
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  4 14  1  0  0  0  0
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 19 50  1  1  0  0  0
 11 51  1  6  0  0  0
  4 52  1  6  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
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  1 66  1  6  0  0  0
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 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
  1 70  1  1  0  0  0
M  END

     RDKit          3D

148155  0  0  0  0  0  0  0  0999 V2000
   -6.3008    3.7146   -4.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9569    4.0441   -3.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220552D          

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 48 49  1  0  0  0  0
 19 50  1  1  0  0  0
 11 51  1  6  0  0  0
  4 52  1  6  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 55 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  6  0  0  0
 59 62  1  1  0  0  0
 58 63  1  6  0  0  0
 57 64  1  1  0  0  0
 64 65  1  0  0  0  0
  1 66  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
  1 70  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0073696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@]1(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](CO)[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@@](C)(CO)[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/C49H78O21/c1-22(54)70-44(2)13-15-49(43(63)69-41-37(61)35(59)32(56)26(19-51)65-41)16-14-47(5)23(24(49)17-44)7-8-29-45(3)11-10-30(46(4,21-53)28(45)9-12-48(29,47)6)67-42-38(62)39(33(57)27(20-52)66-42)68-40-36(60)34(58)31(55)25(18-50)64-40/h7,24-42,50-53,55-62H,8-21H2,1-6H3/t24-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,44-,45+,46-,47+,48+,49-/m0/s1

> <INCHI_KEY>
TWOOQDFOZFJIQT-NPOATVFMSA-N

> <FORMULA>
C49H78O21

> <MOLECULAR_WEIGHT>
1003.142

> <EXACT_MASS>
1002.503559532

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.5303106223096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,9R,10S,12aS,12bR,14bS)-2-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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>
-0.17

> <JCHEM_LOGP>
-1.7477597726666603

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.186241380321034

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750352104164579

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818

> <JCHEM_POLAR_SURFACE_AREA>
341.51

> <JCHEM_REFRACTIVITY>
239.0925000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-01 g/l

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

> <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      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.366  -7.232   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.136  -8.566   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.114   8.772   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.734   6.105   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      17.504   7.438   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.650  -1.380   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      14.009  -0.657   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      14.063   0.882   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      15.315  -1.473   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2    6   66   70                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   52                                             
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   51                                             
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   50                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   48                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   38   46                                                       
CONECT   46   45                                                            
CONECT   47   31                                                            
CONECT   48   30   49                                                       
CONECT   49   48                                                            
CONECT   50   19                                                            
CONECT   51   11                                                            
CONECT   52    4   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57   65                                                       
CONECT   65   64                                                            
CONECT   66    1   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70    1                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4ar,6as,6BR,8ar,9R,10S,12as,12BR,14BS)-2-(acetyloxy)-10-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₄₉H₇₈O₂₁

Average Mass

1003.1420 Da

Monoisotopic Mass

1002.50356 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@]1(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](CO)[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@@](C)(CO)[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/C49H78O21/c1-22(54)70-44(2)13-15-49(43(63)69-41-37(61)35(59)32(56)26(19-51)65-41)16-14-47(5)23(24(49)17-44)7-8-29-45(3)11-10-30(46(4,21-53)28(45)9-12-48(29,47)6)67-42-38(62)39(33(57)27(20-52)66-42)68-40-36(60)34(58)31(55)25(18-50)64-40/h7,24-42,50-53,55-62H,8-21H2,1-6H3/t24-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,44-,45+,46-,47+,48+,49-/m0/s1

InChI Key

TWOOQDFOZFJIQT-NPOATVFMSA-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
Chenopodium quinoa	LOTUS Database	35616633
Chenopodium quinoa Wild.	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
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-1.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	341.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	239.09 m³·mol⁻¹	ChemAxon
Polarizability	104.53 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

163106097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Quinoasaponin 5 (NP0073696)

MOL for NP0073696 (Quinoasaponin 5)

3D MOL for NP0073696 (Quinoasaponin 5)

3D SDF for NP0073696 (Quinoasaponin 5)

3D-SDF for NP0073696 (Quinoasaponin 5)

PDB for NP0073696 (Quinoasaponin 5)

3D PDB for NP0073696 (Quinoasaponin 5)

SMILES for NP0073696 (Quinoasaponin 5)

INCHI for NP0073696 (Quinoasaponin 5)

Structure for NP0073696 (Quinoasaponin 5)

3D Structure for NP0073696 (Quinoasaponin 5)