NP-MRD: Showing NP-Card for Mogroside IIE (NP0071502)

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Record Information

Version

2.0

Created at

2022-04-28 16:52:42 UTC

Updated at

2022-04-28 16:52:42 UTC

NP-MRD ID

NP0071502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mogroside IIE

Description

[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,2S,5S,10R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2S,5R)-6-hydroxy-6-methyl-5-{[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate 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 IIE is found in Siraitia grosvenori and Siraitia grosvenorii. Based on a literature review very few articles have been published on [(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,2S,5S,10R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2S,5R)-6-hydroxy-6-methyl-5-{[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218522D          

 83 88  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

173178  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218522D          

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   -1.6676   -5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -3.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -5.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739   -3.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102   -2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -3.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 30 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 29 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 18 50  1  1  0  0  0
 14 51  1  1  0  0  0
 13 52  1  1  0  0  0
 11 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  8 57  1  6  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  2 60  1  1  0  0  0
 61 60  1  6  0  0  0
 61 62  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
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 64 72  1  1  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 63 76  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 62 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC[C@@H](O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)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](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)C4(C)C)[C@@]3(C)[C@@H](C[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H90O23/c1-29(18-22-46(57(13,14)70)83-55-53(79-38(10)69)51(77-36(8)67)49(75-34(6)65)43(81-55)28-72-31(3)62)39-24-25-58(15)44-21-19-40-41(60(44,17)47(73-32(4)63)26-59(39,58)16)20-23-45(56(40,11)12)82-54-52(78-37(9)68)50(76-35(7)66)48(74-33(5)64)42(80-54)27-71-30(2)61/h19,29,39,41-55,70H,18,20-28H2,1-17H3/t29-,39+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50+,51-,52+,53-,54+,55+,58+,59+,60+/m0/s1

> <INCHI_KEY>
YRDBSDPBGQTQNX-GJZXNQBWSA-N

> <FORMULA>
C60H90O23

> <MOLECULAR_WEIGHT>
1179.357

> <EXACT_MASS>
1178.587289158

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
124.22883670702095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.807537869666669

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.320839004206888

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0958650195599065

> <JCHEM_POLAR_SURFACE_AREA>
293.84999999999997

> <JCHEM_REFRACTIVITY>
285.8645

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

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

> <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      -4.025  -1.428   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.179   0.578   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.172  -0.268   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      -2.383  -4.917   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.277  -6.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.222  -7.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.748  -7.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.328  -6.133   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      -5.799  -7.138   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.219  -8.564   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.325  -6.927   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.693  -8.775   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.704 -10.479   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.179 -10.690   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.058 -11.417   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.642  -9.196   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.587 -10.412   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.007 -11.839   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.113 -10.201   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.248  -6.765   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.829  -8.191   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.354  -8.402   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.299  -7.186   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.934  -9.828   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.441  -3.846   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.925  -4.117   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.433  -5.024   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      12.981  -4.210   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      12.458  -5.659   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      10.942  -5.930   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      17.998  -6.023   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      15.490  -5.117   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      19.568  -1.678   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      21.084  -1.407   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      19.045  -3.126   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      18.106   2.125   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      19.099   0.948   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      18.629   3.574   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   60                                                  
CONECT    3    2    4   58   59                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11   57                                             
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    8   12   53                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17   52                                             
CONECT   14   13    7   15   51                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   50                                                  
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   45                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   30   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   29   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   18                                                            
CONECT   51   14                                                            
CONECT   52   13                                                            
CONECT   53   11   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    8                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    2   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   80                                                  
CONECT   63   62   64   76                                                  
CONECT   64   63   65   72                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   64   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   63   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   62   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3S,4R,5R,6S)-3,4,5-Tris(acetyloxy)-6-{[(1S,2S,5S,10R,11R,14R,15R,17R)-17-(acetyloxy)-14-[(2S,5R)-6-hydroxy-6-methyl-5-{[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}heptan-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₆₀H₉₀O₂₃

Average Mass

1179.3570 Da

Monoisotopic Mass

1178.58729 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](CC[C@@H](O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)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](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)C4(C)C)[C@@]3(C)[C@@H](C[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C60H90O23/c1-29(18-22-46(57(13,14)70)83-55-53(79-38(10)69)51(77-36(8)67)49(75-34(6)65)43(81-55)28-72-31(3)62)39-24-25-58(15)44-21-19-40-41(60(44,17)47(73-32(4)63)26-59(39,58)16)20-23-45(56(40,11)12)82-54-52(78-37(9)68)50(76-35(7)66)48(74-33(5)64)42(80-54)27-71-30(2)61/h19,29,39,41-55,70H,18,20-28H2,1-17H3/t29-,39+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50+,51-,52+,53-,54+,55+,58+,59+,60+/m0/s1

InChI Key

YRDBSDPBGQTQNX-GJZXNQBWSA-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

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
Triterpenoid
Cucurbitacin skeleton
25-hydroxysteroid
Steroid ester
Delta-5-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.92	ALOGPS
logP	4.81	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	293.85 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	285.86 m³·mol⁻¹	ChemAxon
Polarizability	124.23 Å³	ChemAxon
Number of Rings	6	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

163106770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mogroside IIE (NP0071502)

MOL for NP0071502 (Mogroside IIE)

3D MOL for NP0071502 (Mogroside IIE)

3D SDF for NP0071502 (Mogroside IIE)

3D-SDF for NP0071502 (Mogroside IIE)

PDB for NP0071502 (Mogroside IIE)

3D PDB for NP0071502 (Mogroside IIE)

SMILES for NP0071502 (Mogroside IIE)

INCHI for NP0071502 (Mogroside IIE)

Structure for NP0071502 (Mogroside IIE)

3D Structure for NP0071502 (Mogroside IIE)