NP-MRD: Showing NP-Card for Capsianoside XVI (NP0085555)

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Record Information

Version

2.0

Created at

2022-04-29 06:02:41 UTC

Updated at

2022-04-29 06:02:41 UTC

NP-MRD ID

NP0085555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsianoside XVI

Description

(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Capsianoside XVI is found in Capsicum annuum . Based on a literature review very few articles have been published on (2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208022D          

 97103  0  0  1  0            999 V2000
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M  END

     RDKit          3D

201207  0  0  0  0  0  0  0  0999 V2000
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 59166  1  0
 35143  1  1
 36144  1  0
 33141  1  1
 34142  1  0
 31139  1  6
 32140  1  0
M  END


  Mrv1652304292208022D          

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 87 96  1  0  0  0  0
 96 97  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0085555

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C62H104O35/c1-8-62(7,97-61-54(96-60-47(80)41(74)37(70)31(20-65)90-60)50(83)52(32(21-66)91-61)94-59-46(79)40(73)36(69)30(19-64)89-59)17-11-16-25(3)13-9-12-24(2)14-10-15-26(4)22-84-56-48(81)43(76)53(33(92-56)23-85-55-44(77)38(71)34(67)27(5)86-55)95-57-49(82)42(75)51(28(6)87-57)93-58-45(78)39(72)35(68)29(18-63)88-58/h8,12,15-16,27-61,63-83H,1,9-11,13-14,17-23H2,2-7H3/b24-12+,25-16+,26-15-/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62+/m0/s1

> <INCHI_KEY>
FACCHJQUIWTMKE-QTYBHXFPSA-N

> <FORMULA>
C62H104O35

> <MOLECULAR_WEIGHT>
1409.479

> <EXACT_MASS>
1408.635815049

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
201

> <JCHEM_AVERAGE_POLARIZABILITY>
144.23870673798734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-5.615879740333332

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.933665468360234

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559654893931448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854930940078514

> <JCHEM_POLAR_SURFACE_AREA>
554.0500000000003

> <JCHEM_REFRACTIVITY>
323.39219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -22.330   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.000 -24.640   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334 -26.950   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334 -26.950   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -26.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001 -30.030   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -31.570   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -32.340   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667 -33.880   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334 -36.190   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001 -34.650   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001 -36.190   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335 -33.880   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.668 -34.650   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335 -32.340   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.668 -31.570   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334 -31.570   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.000 -29.260   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001 -26.950   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -26.950   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -25.410   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336 -26.950   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.002 -29.260   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336 -30.030   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668 -30.030   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -31.570   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335 -29.260   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.874  -6.930   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.644  -5.596   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.206  -6.930   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   12   32                                                  
CONECT   32   31                                                            
CONECT   33   10   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36                                                       
CONECT   46   33    5                                                       
CONECT   47    2   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   63   64                                             
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   85                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   70                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   67   71   83                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   82                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   82                                                  
CONECT   80   79   81                                                       
CONECT   81   80                                                            
CONECT   82   79   72                                                       
CONECT   83   70   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   65   86                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   96                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   92                                                  
CONECT   90   89   91                                                       
CONECT   91   90                                                            
CONECT   92   89   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   87   97                                                  
CONECT   97   96                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₀₄O₃₅

Average Mass

1409.4790 Da

Monoisotopic Mass

1408.63582 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C62H104O35/c1-8-62(7,97-61-54(96-60-47(80)41(74)37(70)31(20-65)90-60)50(83)52(32(21-66)91-61)94-59-46(79)40(73)36(69)30(19-64)89-59)17-11-16-25(3)13-9-12-24(2)14-10-15-26(4)22-84-56-48(81)43(76)53(33(92-56)23-85-55-44(77)38(71)34(67)27(5)86-55)95-57-49(82)42(75)51(28(6)87-57)93-58-45(78)39(72)35(68)29(18-63)88-58/h8,12,15-16,27-61,63-83H,1,9-11,13-14,17-23H2,2-7H3/b24-12+,25-16+,26-15-/t27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62+/m0/s1

InChI Key

FACCHJQUIWTMKE-QTYBHXFPSA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	ALOGPS
logP	-5.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	554.05 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	323.39 m³·mol⁻¹	ChemAxon
Polarizability	144.24 Å³	ChemAxon
Number of Rings	7	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

C00055453

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

162801556

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Capsianoside XVI (NP0085555)

MOL for NP0085555 (Capsianoside XVI)

3D MOL for NP0085555 (Capsianoside XVI)

3D SDF for NP0085555 (Capsianoside XVI)

3D-SDF for NP0085555 (Capsianoside XVI)

PDB for NP0085555 (Capsianoside XVI)

3D PDB for NP0085555 (Capsianoside XVI)

SMILES for NP0085555 (Capsianoside XVI)

INCHI for NP0085555 (Capsianoside XVI)

Structure for NP0085555 (Capsianoside XVI)

3D Structure for NP0085555 (Capsianoside XVI)