NP-MRD: Showing NP-Card for Esculeoside D (NP0071187)

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Record Information

Version

1.0

Created at

2022-04-28 16:34:40 UTC

Updated at

2022-04-28 16:34:40 UTC

NP-MRD ID

NP0071187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Esculeoside D

Description

(1S,2S,5S,7S,10R,11S,13S,14R,15R)-14-acetyl-5-{[(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}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl (2R,4S)-2-methoxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pyrrolidine-2-carboxylate 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 D is found in Lycopersicon esculentum var. cerasiforme and Solanum lycopersicum var.cerasiforme (DUNAL) ALEF. . Based on a literature review very few articles have been published on (1S,2S,5S,7S,10R,11S,13S,14R,15R)-14-acetyl-5-{[(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}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl (2R,4S)-2-methoxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pyrrolidine-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218342D          

 88 97  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

181190  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218342D          

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   10.9672    4.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4990    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3111    5.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5914    4.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0596    3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2475    3.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    4.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2187    5.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    5.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626    5.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7823    6.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3142    7.0541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1263    6.9089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4066    6.1330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8748    5.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5576    5.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0071187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]1(C[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CN1)C(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]2(C)[C@H]1C(C)=O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H93NO30/c1-21(63)34-29(85-54(76)57(77-4)13-22(14-58-57)19-78-49-43(73)39(69)36(66)30(15-59)81-49)12-27-25-6-5-23-11-24(7-9-55(23,2)26(25)8-10-56(27,34)3)80-51-45(75)41(71)46(33(18-62)84-51)86-53-48(88-52-44(74)40(70)37(67)31(16-60)82-52)47(38(68)32(17-61)83-53)87-50-42(72)35(65)28(64)20-79-50/h22-53,58-62,64-75H,5-20H2,1-4H3/t22-,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-,53-,55-,56+,57+/m0/s1

> <INCHI_KEY>
MWLQSRLOESVDKU-LRFNDUGSSA-N

> <FORMULA>
C57H93NO30

> <MOLECULAR_WEIGHT>
1272.348

> <EXACT_MASS>
1271.578240599

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
128.55767402693712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,13S,14R,15R)-14-acetyl-5-{[(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}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl (2R,4S)-2-methoxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-5.55360555333333

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096424253611957

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677235298161456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492

> <JCHEM_POLAR_SURFACE_AREA>
480.6100000000002

> <JCHEM_REFRACTIVITY>
287.80379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,13S,14R,15R)-14-acetyl-5-{[(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}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl (2R,4S)-2-methoxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pyrrolidine-2-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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.544   1.875   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.815   0.359   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.637  -0.634   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.263  -0.165   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -5.789  -0.375   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.060  -1.891   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.702  -2.618   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.591  -1.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.491  -4.143   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.707  -5.088   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.496  -6.614   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.070  -7.194   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.859  -8.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.075  -9.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.501  -9.084   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.712  -7.559   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.717 -10.030   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.144  -9.449   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.864 -11.190   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.433  -9.300   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.854  -6.249   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.632   1.330   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.111   1.759   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.032   6.519   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.455   6.739   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.447   7.916   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.963   7.645   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.487   6.197   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.494   5.019   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      15.978   5.291   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      19.533   3.300   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      20.003   5.926   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      18.956   8.822   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      20.472   8.551   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.465   9.729   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.981   9.458   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.504   8.009   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      22.511   6.832   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      20.995   7.103   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      25.020   7.738   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      23.973  10.635   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      20.942  11.177   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      15.924   9.365   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      16.917  10.542   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      16.394  11.990   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      17.386  13.168   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      18.902  12.897   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      19.426  11.448   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      18.433  10.271   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      19.708   9.407   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      20.811  12.120   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      19.895  14.074   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      16.863  14.616   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      15.347  14.887   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       9.391   7.823   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   45                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   44                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   41                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25   39                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   21   40                                                       
CONECT   40   39                                                            
CONECT   41   15   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   12                                                            
CONECT   45    5                                                            
CONECT   46    2   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   87                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   50   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   75                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   72                                                  
CONECT   70   69   71                                                       
CONECT   71   70   66                                                       
CONECT   72   69                                                            
CONECT   73   68                                                            
CONECT   74   67                                                            
CONECT   75   57   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   85                                                  
CONECT   79   78   80   84                                                  
CONECT   80   79   81   83                                                  
CONECT   81   80   76   82                                                  
CONECT   82   81                                                            
CONECT   83   80                                                            
CONECT   84   79                                                            
CONECT   85   78   86                                                       
CONECT   86   85                                                            
CONECT   87   49   88                                                       
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

Value

Source

(1S,2S,5S,7S,10R,11S,13S,14R,15R)-14-Acetyl-5-{[(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}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-13-yl (2R,4S)-2-methoxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pyrrolidine-2-carboxylic acid

Generator

Chemical Formula

C₅₇H₉₃NO₃₀

Average Mass

1272.3480 Da

Monoisotopic Mass

1271.57824 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@]1(C[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CN1)C(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]2(C)[C@H]1C(C)=O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C57H93NO30/c1-21(63)34-29(85-54(76)57(77-4)13-22(14-58-57)19-78-49-43(73)39(69)36(66)30(15-59)81-49)12-27-25-6-5-23-11-24(7-9-55(23,2)26(25)8-10-56(27,34)3)80-51-45(75)41(71)46(33(18-62)84-51)86-53-48(88-52-44(74)40(70)37(67)31(16-60)82-52)47(38(68)32(17-61)83-53)87-50-42(72)35(65)28(64)20-79-50/h22-53,58-62,64-75H,5-20H2,1-4H3/t22-,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-,53-,55-,56+,57+/m0/s1

InChI Key

MWLQSRLOESVDKU-LRFNDUGSSA-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 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

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
Steroid ester
20-oxosteroid
Oxosteroid
Alpha-amino acid ester
O-glycosyl compound
Glycosyl compound
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Oxane
Pyrrolidine
Secondary alcohol
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	-1.3	ALOGPS
logP	-5.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	480.61 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	287.8 m³·mol⁻¹	ChemAxon
Polarizability	128.56 Å³	ChemAxon
Number of Rings	10	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

162878964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Esculeoside D (NP0071187)

MOL for NP0071187 (Esculeoside D)

3D MOL for NP0071187 (Esculeoside D)

3D SDF for NP0071187 (Esculeoside D)

3D-SDF for NP0071187 (Esculeoside D)

PDB for NP0071187 (Esculeoside D)

3D PDB for NP0071187 (Esculeoside D)

SMILES for NP0071187 (Esculeoside D)

INCHI for NP0071187 (Esculeoside D)

Structure for NP0071187 (Esculeoside D)

3D Structure for NP0071187 (Esculeoside D)