NP-MRD: Showing NP-Card for Mogroside V (NP0071505)

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Record Information

Version

2.0

Created at

2022-04-28 16:52:52 UTC

Updated at

2022-04-28 16:52:52 UTC

NP-MRD ID

NP0071505

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mogroside V

Description

Mogroside V belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Mogroside V is found in Siraitia grosvenori, Siraitia grosvenorii and Siraitia siamensis. Mogroside V was first documented in 2021 (PMID: 34880600). Based on a literature review a significant number of articles have been published on Mogroside V (PMID: 35464051) (PMID: 35418943) (PMID: 35371026) (PMID: 35305534) (PMID: 35134483) (PMID: 35040040).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218522D          

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M  END

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M  END


  Mrv1652304282218522D          

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    8.1041    3.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6041    3.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3526    5.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0071505

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24-,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-,52-,53+,54+,55+,58+,59-,60+/m1/s1

> <INCHI_KEY>
GHBNZZJYBXQAHG-KUVSNLSMSA-N

> <FORMULA>
C60H102O29

> <MOLECULAR_WEIGHT>
1287.447

> <EXACT_MASS>
1286.650677264

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
191

> <JCHEM_AVERAGE_POLARIZABILITY>
133.9978887038151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(3R,6R)-2-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-4.475097760333332

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08597971606937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676537552885717

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
476.6700000000002

> <JCHEM_REFRACTIVITY>
300.7409

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(3R,6R)-2-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <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      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.599  -0.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.172  -0.268   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.025  -1.428   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.179   0.578   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.963  -3.490   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.489  -3.280   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.069  -1.853   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.595  -1.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.540  -2.858   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.960  -4.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.434  -4.496   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.854  -5.922   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.328  -6.133   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.383  -4.917   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.858  -5.127   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.277  -6.554   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.222  -7.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.748  -7.559   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.693  -8.775   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.642  -9.196   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.248  -6.765   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.088  -3.912   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.905  -5.501   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.066  -2.648   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.175  -0.216   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.701  -0.005   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.281   1.421   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.807   1.632   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.387   3.058   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.442   4.274   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.916   4.063   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.336   2.637   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.971   5.279   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.551   6.706   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.022   5.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.912   3.269   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -11.752   0.416   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      11.103   6.292   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      10.110   7.470   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.594   7.199   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.602   8.376   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.125   9.824   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       9.641  10.096   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      10.634   8.918   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.164  11.544   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       9.171  12.721   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       7.132  11.002   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       6.086   8.105   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       8.071   5.750   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   67                                                  
CONECT    3    2    4   65   66                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11   64                                             
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    8   12   63                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17   62                                             
CONECT   14   13    7   15   61                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   60                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36   44                                                       
CONECT   44   43                                                            
CONECT   45   31                                                            
CONECT   46   30                                                            
CONECT   47   29   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   50                                                            
CONECT   60   18                                                            
CONECT   61   14                                                            
CONECT   62   13                                                            
CONECT   63   11                                                            
CONECT   64    8                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    2   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68   70   89                                                  
CONECT   70   69   71   88                                                  
CONECT   71   70   72   87                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   68                                                       
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78   86                                                  
CONECT   78   77   79   85                                                  
CONECT   79   78   80   84                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80   83                                                       
CONECT   83   82                                                            
CONECT   84   79                                                            
CONECT   85   78                                                            
CONECT   86   77                                                            
CONECT   87   71                                                            
CONECT   88   70                                                            
CONECT   89   69                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  194    0
END

View in JSmol

Synonyms

Value	Source
Mogrol-3-O-(beta-D-glucopyranosyl (1-6)-beta-D-glucopyranoside)-24-O-((beta-D-glucopyranosyl (1-2))-(beta-D-glucopyranosyl(1-6))-beta-D-glucopyranoside)	MeSH

Chemical Formula

C₆₀H₁₀₂O₂₉

Average Mass

1287.4470 Da

Monoisotopic Mass

1286.65068 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(3R,6R)-2-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C

InChI Identifier

InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24-,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-,52-,53+,54+,55+,58+,59-,60+/m1/s1

InChI Key

GHBNZZJYBXQAHG-KUVSNLSMSA-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
Siraitia grosvenori	Plant	KNApSAcK
Siraitia grosvenorii	LOTUS Database	35616633
Siraitia siamensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
Oligosaccharide
14-alpha-methylsteroid
Hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
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	-0.95	ALOGPS
logP	-4.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	476.67 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	300.74 m³·mol⁻¹	ChemAxon
Polarizability	134 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

C00030780

Chemspider ID

24534087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24721270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li Y, Chen Y, Wei M, Wei C: Preclinical In Silico Evidence Indicates the Pharmacological Targets and Mechanisms of Mogroside V in Patients With Ovarian Cancer and Coronavirus Disease 2019. Front Endocrinol (Lausanne). 2022 Apr 6;13:845404. doi: 10.3389/fendo.2022.845404. eCollection 2022. [PubMed:35464051 ]
Huang L, Liang A, Li T, Lei X, Chen X, Liao B, Tang J, Cao X, Chen G, Chen F, Wang Y, Hu L, He W, Li M: Mogroside V Improves Follicular Development and Ovulation in Young-Adult PCOS Rats Induced by Letrozole and High-Fat Diet Through Promoting Glycolysis. Front Endocrinol (Lausanne). 2022 Mar 28;13:838204. doi: 10.3389/fendo.2022.838204. eCollection 2022. [PubMed:35418943 ]
Dou T, Wang J, Liu Y, Jia J, Zhou L, Liu G, Li X, Han M, Lin J, Huang F, Chen X: A Combined Transcriptomic and Proteomic Approach to Reveal the Effect of Mogroside V on OVA-Induced Pulmonary Inflammation in Mice. Front Immunol. 2022 Mar 18;13:800143. doi: 10.3389/fimmu.2022.800143. eCollection 2022. [PubMed:35371026 ]
Liu Y, Wang J, Dou T, Zhou L, Guan X, Liu G, Li X, Han M, Chen X: The liver metabolic features of Mogroside V compared to Siraitia grosvenorii fruit extract in allergic pneumonia mice. Mol Immunol. 2022 May;145:80-87. doi: 10.1016/j.molimm.2022.03.008. Epub 2022 Mar 17. [PubMed:35305534 ]
Shen J, Shen D, Tang Q, Li Z, Jin X, Li C: Mogroside V exerts anti-inflammatory effects on fine particulate matter-induced inflammation in porcine alveolar macrophages. Toxicol In Vitro. 2022 Apr;80:105326. doi: 10.1016/j.tiv.2022.105326. Epub 2022 Feb 5. [PubMed:35134483 ]
Luo H, Peng C, Xu X, Peng Y, Shi F, Li Q, Dong J, Chen M: The Protective Effects of Mogroside V Against Neuronal Damages by Attenuating Mitochondrial Dysfunction via Upregulating Sirtuin3. Mol Neurobiol. 2022 Apr;59(4):2068-2084. doi: 10.1007/s12035-021-02689-z. Epub 2022 Jan 18. [PubMed:35040040 ]
Mo Q, Fu H, Zhao D, Zhang J, Wang C, Wang D, Li M: Protective Effects of Mogroside V on Oxidative Stress Induced by H2O2 in Skin Fibroblasts. Drug Des Devel Ther. 2021 Dec 1;15:4901-4909. doi: 10.2147/DDDT.S337524. eCollection 2021. [PubMed:34880600 ]
Xiao R, Liao W, Luo G, Qin Z, Han S, Lin Y: Modulation of Gut Microbiota Composition and Short-Chain Fatty Acid Synthesis by Mogroside V in an In Vitro Incubation System. ACS Omega. 2021 Sep 21;6(39):25486-25496. doi: 10.1021/acsomega.1c03485. eCollection 2021 Oct 5. [PubMed:34632206 ]
Zhang Y, Peng Y, Zhou G, Li X: The pharmacokinetic profiles of mogrosides in T2DM rats. J Ethnopharmacol. 2022 Jan 10;282:114639. doi: 10.1016/j.jep.2021.114639. Epub 2021 Sep 14. [PubMed:34530093 ]
Sui L, Yan K, Zhang H, Nie J, Yang X, Xu CL, Liang X: Mogroside V Alleviates Oocyte Meiotic Defects and Quality Deterioration in Benzo(a)pyrene-Exposed Mice. Front Pharmacol. 2021 Aug 26;12:722779. doi: 10.3389/fphar.2021.722779. eCollection 2021. [PubMed:34512349 ]

Showing NP-Card for Mogroside V (NP0071505)

MOL for NP0071505 (Mogroside V)

3D MOL for NP0071505 (Mogroside V)

3D SDF for NP0071505 (Mogroside V)

3D-SDF for NP0071505 (Mogroside V)

PDB for NP0071505 (Mogroside V)

3D PDB for NP0071505 (Mogroside V)

SMILES for NP0071505 (Mogroside V)

INCHI for NP0071505 (Mogroside V)

Structure for NP0071505 (Mogroside V)

3D Structure for NP0071505 (Mogroside V)