NP-MRD: Showing NP-Card for Capsicoside E1 (NP0085164)

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Record Information

Version

2.0

Created at

2022-04-29 05:45:58 UTC

Updated at

2022-04-29 05:45:58 UTC

NP-MRD ID

NP0085164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsicoside E1

Description

Capsicoside E1, also known as capsicosin E1, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside E1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, capsicoside E1 has been detected, but not quantified in, several different foods, such as green bell peppers, orange bell peppers, red bell peppers, fruits, and herbs and spices. Capsicoside E1 is found in Capsicum annuum . This could make capsicoside E1 a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208372D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 02241208372D          

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    0.4879   -6.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633   -6.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -2.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -3.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -4.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -3.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 31  1  0  0  0  0
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 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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 48 69  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C56H92O28/c1-20-7-10-56(74-18-20)21(2)34-29(84-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)75-50-43(71)39(67)46(33(17-60)78-50)81-53-48(47(37(65)31(15-58)77-53)82-49-41(69)35(63)27(62)19-73-49)83-52-44(72)40(68)45(32(16-59)79-52)80-51-42(70)38(66)36(64)30(14-57)76-51/h20-53,57-72H,5-19H2,1-4H3

> <INCHI_KEY>
RZEWAXXMZGDUBB-UHFFFAOYSA-N

> <FORMULA>
C56H92O28

> <MOLECULAR_WEIGHT>
1213.3129

> <EXACT_MASS>
1212.57751236

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
125.49650728358847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.965861957999998

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.095254827430512

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676089664932029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492

> <JCHEM_POLAR_SURFACE_AREA>
434.4400000000001

> <JCHEM_REFRACTIVITY>
276.88140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.902  12.919   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.657  12.013   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.251  12.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.089  14.169   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  15.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.740  14.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.988  15.352   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.251  11.097   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.785  10.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.882   9.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.417   9.855   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.082   9.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.082   7.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.750   6.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.415   7.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.919   6.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.251   7.545   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.251   9.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.919   9.855   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.585   6.775   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.585   5.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.251   4.465   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.919   5.235   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.917   4.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.917   2.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.252   2.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.586   2.925   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.585   9.855   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.919   2.156   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.251   2.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.585   2.156   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.585   0.616   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.023  -0.218   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.917  -1.694   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.038  -2.379   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.252   0.616   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.586  -0.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.921   0.616   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.255  -0.154   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.064  -3.888   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.242  -4.878   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.689  -4.350   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.870  -5.343   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.603  -6.855   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.784  -7.848   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.514  -9.365   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.978 -11.325   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.715 -12.842   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.892 -13.833   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.625 -15.352   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.576  12.919   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.417  11.395   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.882  11.869   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.785  13.114   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.311  14.580   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.082  12.165   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.750  11.395   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.750   9.855   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.415   9.082   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.415  10.625   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.889  -8.903   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.156  -7.383   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.978  -6.393   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.469  -6.921   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.803 -10.337   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.646 -10.864   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.824  -9.875   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000 -14.888   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.267 -13.371   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.911 -12.380   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.358 -12.909   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -8.921  -2.464   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -7.586  -1.694   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.252  -2.464   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -6.252  -4.004   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -7.987  -5.004   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -7.987  -6.544   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -9.321  -7.314   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -9.321  -8.854   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -9.321  -4.235   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -10.653  -5.004   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -10.653  -6.544   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -11.988  -7.314   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -6.652  -7.314   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   54                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   52                                                  
CONECT   12   11   13   58                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   59                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   59                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   18                                                            
CONECT   29   30                                                            
CONECT   30   22   29   31                                                  
CONECT   31   25   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35   74                                                  
CONECT   35   34   42                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   73                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42   63                                                  
CONECT   42   35   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   62                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   48   65                                                       
CONECT   48   47   49   69                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   11   51   53   56                                             
CONECT   53    9   52   54                                                  
CONECT   54    3   53   55                                                  
CONECT   55   54                                                            
CONECT   56   52   57                                                       
CONECT   57   56   58                                                       
CONECT   58   12   57   59                                                  
CONECT   59   15   19   58   60                                             
CONECT   60   59                                                            
CONECT   61   62   65                                                       
CONECT   62   44   61   63                                                  
CONECT   63   41   62   64                                                  
CONECT   64   63                                                            
CONECT   65   47   61   66                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   48   68   70                                                  
CONECT   70   66   69   71                                                  
CONECT   71   70                                                            
CONECT   72   73                                                            
CONECT   73   37   72   74                                                  
CONECT   74   34   73   75                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   80                                                  
CONECT   77   76   78   84                                                  
CONECT   78   77   79   82                                                  
CONECT   79   78                                                            
CONECT   80   76   81                                                       
CONECT   81   80   82                                                       
CONECT   82   78   81   83                                                  
CONECT   83   82                                                            
CONECT   84   77                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  188    0
END

View in JSmol

Synonyms

Value	Source
Capsicosin e1	HMDB

Chemical Formula

C₅₆H₉₂O₂₈

Average Mass

1213.3129 Da

Monoisotopic Mass

1212.57751 Da

IUPAC Name

2-({6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C56H92O28/c1-20-7-10-56(74-18-20)21(2)34-29(84-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)75-50-43(71)39(67)46(33(17-60)78-50)81-53-48(47(37(65)31(15-58)77-53)82-49-41(69)35(63)27(62)19-73-49)83-52-44(72)40(68)45(32(16-59)79-52)80-51-42(70)38(66)36(64)30(14-57)76-51/h20-53,57-72H,5-19H2,1-4H3

InChI Key

RZEWAXXMZGDUBB-UHFFFAOYSA-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
Capsicum annuum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

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	-0.97	ALOGPS
logP	-4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	434.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	276.88 m³·mol⁻¹	ChemAxon
Polarizability	125.5 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

HMDB0040958

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020806

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

131752996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Capsicoside E1 (NP0085164)

MOL for NP0085164 (Capsicoside E1)

3D MOL for NP0085164 (Capsicoside E1)

3D SDF for NP0085164 (Capsicoside E1)

3D-SDF for NP0085164 (Capsicoside E1)

PDB for NP0085164 (Capsicoside E1)

3D PDB for NP0085164 (Capsicoside E1)

SMILES for NP0085164 (Capsicoside E1)

INCHI for NP0085164 (Capsicoside E1)

Structure for NP0085164 (Capsicoside E1)

3D Structure for NP0085164 (Capsicoside E1)