NP-MRD: Showing NP-Card for Esculeoside C (NP0071186)

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Record Information

Version

2.0

Created at

2022-04-28 16:34:37 UTC

Updated at

2022-04-28 16:34:38 UTC

NP-MRD ID

NP0071186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Esculeoside C

Description

(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,20S,22R,24S)-7-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-22-methoxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]Pentacos-17-en-20-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Esculeoside C is found in Solanum lycopersicum, Lycopersicon esculentum var. cerasiforme and Solanum lycopersicum var.cerasiforme (DUNAL) ALEF. . Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,20S,22R,24S)-7-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-22-methoxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁴.0¹⁷,²²]Pentacos-17-en-20-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218342D          

 87 97  0  0  1  0            999 V2000
    4.8246    0.4747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  1  5  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 26  1  0  0  0  0
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M  END

     RDKit          3D

180190  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218342D          

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M  END
> <DATABASE_ID>
NP0071186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@]12C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CN=C1[C@@](C)(O)[C@H]1[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]13C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C57H93NO29/c1-54-9-7-23(11-22(54)5-6-24-25(54)8-10-55(2)26(24)12-28-47(55)56(3,75)53-57(76-4,87-28)13-21(14-58-53)19-77-48-41(72)37(68)34(65)29(15-59)80-48)79-50-43(74)39(70)44(32(18-62)83-50)84-52-46(86-51-42(73)38(69)35(66)30(16-60)81-51)45(36(67)31(17-61)82-52)85-49-40(71)33(64)27(63)20-78-49/h21-52,59-75H,5-20H2,1-4H3/t21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47-,48+,49-,50+,51-,52-,54-,55-,56-,57+/m0/s1

> <INCHI_KEY>
NSMPUPXEAVIWMS-JQSDLFQUSA-N

> <FORMULA>
C57H93NO29

> <MOLECULAR_WEIGHT>
1256.349

> <EXACT_MASS>
1255.583325979

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
128.38678003883004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,20S,22R,24S)-7-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-22-methoxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacos-17-en-20-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-5.208483963999997

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.11976920767991

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6982932424789

> <JCHEM_PKA_STRONGEST_BASIC>
3.741361599018792

> <JCHEM_POLAR_SURFACE_AREA>
467.03000000000014

> <JCHEM_REFRACTIVITY>
286.4226999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7S,10S,11S,14S,15R,16S,20S,22R,24S)-7-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-22-methoxy-10,14,16-trimethyl-23-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,24}.0^{17,22}]pentacos-17-en-20-yl]methoxy}-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       9.006   0.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.484   1.120   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.791  -0.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.885  -1.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.254  -0.634   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.694  -1.179   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.886  -0.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.638   1.315   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.831   2.290   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.271   1.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.519   0.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.326  -0.750   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.959  -0.321   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.151   0.654   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.592   0.108   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.839  -1.412   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.280  -1.957   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.472  -0.982   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.224   0.538   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.784   1.083   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.536   2.603   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.417   1.512   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      22.912  -1.528   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.527  -3.477   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.968  -4.022   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.198   1.861   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.693   3.319   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.266   3.086   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.134  -1.724   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.574  -2.270   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.253  -0.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.409   0.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.102   2.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.639   2.408   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.871   0.858   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.178  -0.518   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.023  -1.805   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.560  -1.718   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.641  -0.605   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.204   0.682   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.489   2.058   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.027   2.145   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.741   0.595   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.586   1.883   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.893   3.258   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.738   4.546   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.275   4.458   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.968   3.083   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.123   1.795   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.816   0.420   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -6.506   2.995   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.120   5.746   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.657   5.658   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.502   6.946   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.039   6.859   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.732   5.483   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.888   4.195   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.350   4.283   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.581   2.820   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -11.118   2.733   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -11.270   5.396   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.884   8.146   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -11.421   8.059   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.266   9.346   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.803   9.259   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -14.496   7.884   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.652   6.596   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -12.114   6.683   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -16.034   7.796   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -14.648  10.547   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -11.573  10.722   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.809   8.321   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -7.653   9.609   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -6.960  10.984   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -7.805  12.272   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.343  12.185   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -10.035  10.809   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -9.191   9.522   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -10.560   8.816   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -11.331  11.642   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -10.187  13.472   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -7.112  13.647   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -5.575  13.735   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -2.045   5.921   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -2.889   7.209   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       3.564   2.233   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.317   2.416   0.000  0.00  0.00           C+0
CONECT    1    2    5   26                                                  
CONECT    2    1    3   34   87                                             
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12   29                                             
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   17   25                                                       
CONECT   25   24                                                            
CONECT   26    8    1   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    7   30                                                       
CONECT   30   29                                                            
CONECT   31    3   32   38                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33    2                                                       
CONECT   35   32   36   42   86                                             
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   31                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   35                                                       
CONECT   43   40   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   84                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   72                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57   53                                                       
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   55   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   71                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67   63                                                       
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   64                                                            
CONECT   72   54   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   82                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   80                                                  
CONECT   78   77   73   79                                                  
CONECT   79   78                                                            
CONECT   80   77                                                            
CONECT   81   76                                                            
CONECT   82   75   83                                                       
CONECT   83   82                                                            
CONECT   84   46   85                                                       
CONECT   85   84                                                            
CONECT   86   35                                                            
CONECT   87    2                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₃NO₂₉

Average Mass

1256.3490 Da

Monoisotopic Mass

1255.58333 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@]12C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CN=C1[C@@](C)(O)[C@H]1[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]13C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)O2

InChI Identifier

InChI=1S/C57H93NO29/c1-54-9-7-23(11-22(54)5-6-24-25(54)8-10-55(2)26(24)12-28-47(55)56(3,75)53-57(76-4,87-28)13-21(14-58-53)19-77-48-41(72)37(68)34(65)29(15-59)80-48)79-50-43(74)39(70)44(32(18-62)83-50)84-52-46(86-51-42(73)38(69)35(66)30(16-60)81-51)45(36(67)31(17-61)82-52)85-49-40(71)33(64)27(63)20-78-49/h21-52,59-75H,5-20H2,1-4H3/t21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46+,47-,48+,49-,50+,51-,52-,54-,55-,56-,57+/m0/s1

InChI Key

NSMPUPXEAVIWMS-JQSDLFQUSA-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
Solanum lycopersicum	LOTUS Database	35616633
Solanum lycopersicum var. cerasiforme	Plant	KNApSAcK
Solanum lycopersicum var.cerasiforme (DUNAL) ALEF.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Oligosaccharide
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Ketal
Tetrahydropyridine
Oxane
Tertiary alcohol
Ketimine
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Acetal
Organic nitrogen compound
Organonitrogen compound
Imine
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-5.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	3.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	467.03 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	286.42 m³·mol⁻¹	ChemAxon
Polarizability	128.39 Å³	ChemAxon
Number of Rings	11	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

9832953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11658218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Esculeoside C (NP0071186)

MOL for NP0071186 (Esculeoside C)

3D MOL for NP0071186 (Esculeoside C)

3D SDF for NP0071186 (Esculeoside C)

3D-SDF for NP0071186 (Esculeoside C)

PDB for NP0071186 (Esculeoside C)

3D PDB for NP0071186 (Esculeoside C)

SMILES for NP0071186 (Esculeoside C)

INCHI for NP0071186 (Esculeoside C)

Structure for NP0071186 (Esculeoside C)

3D Structure for NP0071186 (Esculeoside C)