Np mrd loader

Showing NP-Card for Demissine (NP0047896)

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Record Information
Version2.0
Created at2022-03-17 20:47:43 UTC
Updated at2022-03-17 20:47:43 UTC
NP-MRD IDNP0047896
Secondary Accession NumbersNone
Natural Product Identification
Common NameDemissine
DescriptionDemissine 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. Demissine is a very strong basic compound (based on its pKa). Outside of the human body, demissine has been detected, but not quantified in, a few different foods, such as garden tomato, potato, and root vegetables. This could make demissine a potential biomarker for the consumption of these foods. Demissine is found in Delphinium oreophilum Huth., Lycopersicon pimpinellifolium , Solanum acaule, Solanum cartilobum, Solanum chacoense, Solanum commersonii , Solanum decemlineata, Solanum demissum, Solanum deporum, Solanum horoviteii, Solanum jamesii, Solanum juzepczukii and Solanum pimpinellifolium . Demissine is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047896 (Demissine)


  Mrv0541 02241205472D          

 71 80  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0047896 (Demissine)

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3D SDF for NP0047896 (Demissine)

  Mrv0541 02241205472D          

 71 80  0  0  0  0            999 V2000
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 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 44 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  0  0  0  0
 35 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 30 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3

> <INCHI_KEY>
KWRYHKRVKRBBBU-UHFFFAOYSA-N

> <FORMULA>
C50H83NO20

> <MOLECULAR_WEIGHT>
1018.1887

> <EXACT_MASS>
1017.550844101

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
110.76962308955024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-2.317764483883352

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.103557640804484

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.69163135952237

> <JCHEM_PKA_STRONGEST_BASIC>
12.42229407844289

> <JCHEM_POLAR_SURFACE_AREA>
319.84000000000003

> <JCHEM_REFRACTIVITY>
243.69810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047896 (Demissine)
Download
PDB for NP0047896 (Demissine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM    2  C   UNK     0      11.915  -8.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.681  -7.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.171  -8.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.154  -6.849   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.648  -5.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.632  -4.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.158  -5.089   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.175  -6.246   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.715  -6.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.972  -5.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.206  -6.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.716  -5.994   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.210  -4.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.720  -4.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.737  -5.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.247  -5.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.263  -6.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.769  -7.705   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.259  -8.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.243  -6.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.749  -8.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.733  -7.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.239  -8.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.729  -8.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.712  -7.754   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.069  -9.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.173  -7.735   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.773  -5.944   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.790  -7.102   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.296  -8.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.312  -9.717   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.818 -11.176   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.308 -11.478   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      26.822  -9.416   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      27.839 -10.573   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      29.349 -10.271   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      29.843  -8.812   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      31.353  -8.511   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.847  -7.052   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      33.357  -6.750   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      32.369  -9.668   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      33.879  -9.366   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      31.875 -11.126   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      32.892 -12.283   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      34.402 -11.982   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      34.896 -10.523   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      36.406 -10.221   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.422 -11.378   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      38.932 -11.077   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      36.928 -12.837   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      37.945 -13.994   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      35.418 -13.139   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      34.924 -14.597   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      30.365 -11.428   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      29.871 -12.887   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      30.888 -14.044   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      30.394 -15.502   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      31.410 -16.659   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.916 -18.118   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      29.406 -18.420   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      32.920 -16.358   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      33.937 -17.515   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      33.414 -14.899   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      34.813 -15.543   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      32.398 -13.742   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      33.655 -12.852   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      27.316  -7.957   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      28.826  -7.655   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      26.300  -6.800   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      26.794  -5.341   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   12   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    2   10                                                  
CONECT   29   18   30                                                       
CONECT   30   29   31   70                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   68                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   55                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   44   37   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   57   67                                                  
CONECT   67   66                                                            
CONECT   68   35   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   30   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  160    0
END

Download
3D PDB for NP0047896 (Demissine)
Download
SMILES for NP0047896 (Demissine)
CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
Download
INCHI for NP0047896 (Demissine)
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC50H83NO20
Average Mass1018.1887 Da
Monoisotopic Mass1017.55084 Da
IUPAC Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number6077-69-6
SMILES
CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3
InChI KeyKWRYHKRVKRBBBU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Delphinium oreophilum Huth.Plant
Lycopersicon pimpinellifoliumPlant
Solanum acauleLOTUS Database
Solanum cartilobumPlant
Solanum chacoensePlant
Solanum commersoniiPlant
Solanum decemlineataPlant
Solanum demissumPlant
Solanum deporumPlant
Solanum horoviteiiPlant
Solanum jamesiiPlant
Solanum juzepczukiiPlant
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Solanum pimpinellifolium Jusl.Mill.Plant
Solanum tuberosumFooDB
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal saponins  
Alternative Parents
Substituents
  • Steroidal saponin
    • 

  • Diterpene glycoside
    • 

  • Solanidane skeleton
    • 

  • Oligosaccharide
    • 

  • Diterpenoid
    • 

  • Steroidal alkaloid
    • 

  • Azasteroid
    • 

  • Terpene glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Indolizidine
    • 

  • Alkaloid or derivatives
    • 

  • Oxane
    • 

  • Piperidine
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Secondary alcohol
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.24ALOGPS
logP-2.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)12.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area319.84 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity243.7 m³·mol⁻¹ChemAxon
Polarizability110.77 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034205  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012503  
KNApSAcK IDC00002248  
Chemspider ID3684397  
KEGG Compound IDC10803  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4486606  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References