NP-MRD: Showing NP-Card for Capsicoside B (NP0085518)

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Record Information

Version

1.0

Created at

2022-04-29 06:00:59 UTC

Updated at

2022-04-29 06:00:59 UTC

NP-MRD ID

NP0085518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsicoside B

Description

Capsicoside B 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 B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, capsicoside b has been detected, but not quantified in, several different foods, such as herbs and spices, red bell peppers, italian sweet red peppers, green bell peppers, and fruits. Capsicoside B is found in Agave utahensis, Capsicum annuum, Capsicum annuum var. conides and Capsicum annuum var. fasciculatum . It was first documented in 2000 (PMID: 11413487). This could make capsicoside b a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209002D          

 88 97  0  0  0  0            999 V2000
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M  END

     RDKit          3D

186195  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241209002D          

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M  END
> <DATABASE_ID>
NP0085518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C58H98O30/c1-21(20-78-51-44(73)40(69)36(65)30(15-59)80-51)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(64)14-57(23,4)25(24)9-10-56(26,35)3)79-52-47(76)43(72)48(34(19-63)84-52)85-55-50(87-54-46(75)42(71)38(67)32(17-61)82-54)49(39(68)33(18-62)83-55)86-53-45(74)41(70)37(66)31(16-60)81-53/h21-55,59-76H,6-20H2,1-5H3

> <INCHI_KEY>
XWRUXKJSSDFCCN-UHFFFAOYSA-N

> <FORMULA>
C58H98O30

> <MOLECULAR_WEIGHT>
1275.3807

> <EXACT_MASS>
1274.614291796

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
133.13274153740556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-5.114773968666665

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.095415517979516

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676256809924556

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016

> <JCHEM_POLAR_SURFACE_AREA>
474.90000000000015

> <JCHEM_REFRACTIVITY>
291.1051999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-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       3.695   9.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.170   8.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.263   7.187   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.170   5.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.263   4.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.800   5.169   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.960   8.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.800   6.709   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.466   7.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.866   6.709   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.866   5.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.466   4.399   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.466   2.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.866   2.089   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.201   2.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.536   2.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.868   2.859   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.202   2.089   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.202   0.549   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.868  -0.221   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.868  -1.761   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.536  -2.531   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.536  -4.071   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.201   5.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.201   4.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.536   5.169   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.868   4.399   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.202   5.169   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.869   0.549   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.537  -0.221   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.537  -1.761   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.869  -2.531   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.202  -2.531   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.202  -4.071   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.537  -4.841   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.869  -4.071   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.204  -4.841   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.536  -4.071   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.871  -4.841   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.536  -8.691   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.868  -9.461   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.868 -11.001   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.536 -11.771   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.635   6.417   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.635   7.957   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.165   7.795   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.791   6.389   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.324   6.227   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.950   4.820   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.954   9.461   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.419   9.939   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.230   7.472   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.603   8.881   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.507  10.126   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.881  11.532   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.787  12.780   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.160  14.186   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.066  15.431   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.666   8.557   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.039   9.964   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.945  11.211   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.319  12.618   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.223  13.863   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.477  11.050   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.202 -13.311   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -6.202 -11.771   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -7.537 -11.001   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.869 -11.771   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -8.869 -13.311   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -11.536  -7.151   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -10.204  -6.381   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.869  -7.151   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -7.537  -6.381   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -6.202  -7.151   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -6.202  -8.691   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -7.537  -9.461   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -8.869  -9.153   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -10.404 -10.439   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -10.137 -11.956   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -11.316 -12.947   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.049 -14.463   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -12.244 -15.431   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -12.119  -8.396   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -11.852  -9.913   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -13.030 -10.903   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -12.763 -12.420   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -13.944 -13.409   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -14.477 -10.375   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    8   12                                                  
CONECT    7    8                                                            
CONECT    8    3    6    7    9                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   11   15   24   26                                             
CONECT   26   25   27                                                       
CONECT   27   17   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   19   29   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   21   31   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   73                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   71                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   40   42   75                                                  
CONECT   42   41   43   66                                                  
CONECT   43   42                                                            
CONECT   44    4   45                                                       
CONECT   45    2   44   46   50                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48                                                            
CONECT   50   45   51                                                       
CONECT   51   50                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   54   59   61                                                  
CONECT   61   60   62   64                                                  
CONECT   62   56   61   63                                                  
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   66                                                            
CONECT   66   42   65   67                                                  
CONECT   67   66   68   76                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   37   70   72                                                  
CONECT   72   71   73   77                                                  
CONECT   73   35   72   74                                                  
CONECT   74   73   75                                                       
CONECT   75   41   74   76                                                  
CONECT   76   67   75                                                       
CONECT   77   72   78                                                       
CONECT   78   77   79   84                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   86                                                  
CONECT   81   80   82                                                       
CONECT   82   81                                                            
CONECT   83   84                                                            
CONECT   84   78   83   85                                                  
CONECT   85   84   86   88                                                  
CONECT   86   80   85   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₈O₃₀

Average Mass

1275.3807 Da

Monoisotopic Mass

1274.61429 Da

IUPAC Name

2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C

InChI Identifier

InChI=1S/C58H98O30/c1-21(20-78-51-44(73)40(69)36(65)30(15-59)80-51)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(64)14-57(23,4)25(24)9-10-56(26,35)3)79-52-47(76)43(72)48(34(19-63)84-52)85-55-50(87-54-46(75)42(71)38(67)32(17-61)82-54)49(39(68)33(18-62)83-55)86-53-45(74)41(70)37(66)31(16-60)81-53/h21-55,59-76H,6-20H2,1-5H3

InChI Key

XWRUXKJSSDFCCN-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
Agave utahensis	LOTUS Database	35616633
Capsicum annuum	LOTUS Database	35616633
Capsicum annuum var. conides	Plant	KNApSAcK
Capsicum annuum var. fasciculatum	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	-1.3	ALOGPS
logP	-5.1	ChemAxon
logS	-2.4	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	18	ChemAxon
Polar Surface Area	474.9 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	291.11 m³·mol⁻¹	ChemAxon
Polarizability	133.13 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

HMDB0040666

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020461

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

131752897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]

Showing NP-Card for Capsicoside B (NP0085518)

MOL for NP0085518 (Capsicoside B)

3D MOL for NP0085518 (Capsicoside B)

3D SDF for NP0085518 (Capsicoside B)

3D-SDF for NP0085518 (Capsicoside B)

PDB for NP0085518 (Capsicoside B)

3D PDB for NP0085518 (Capsicoside B)

SMILES for NP0085518 (Capsicoside B)

INCHI for NP0085518 (Capsicoside B)

Structure for NP0085518 (Capsicoside B)

3D Structure for NP0085518 (Capsicoside B)