NP-MRD: Showing NP-Card for Tragopogonsaponin P (NP0337196)

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Record Information

Version

2.0

Created at

2024-09-11 09:46:38 UTC

Updated at

2024-09-11 09:46:38 UTC

NP-MRD ID

NP0337196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tragopogonsaponin P

Description

Based on a literature review very few articles have been published on Tragopogonsaponin P.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312182D          

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M  END


  Mrv2104 05262312182D          

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    1.4461   -3.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -5.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -5.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -4.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -3.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -2.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    1.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -3.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -2.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  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
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 41 77  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  1  0  0  0  0
 47 54  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 52  1  0  0  0  0
 50 51  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 61  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 59 60  1  0  0  0  0
 59 64  1  0  0  0  0
 60 65  1  0  0  0  0
 61 62  1  0  0  0  0
 61 88  2  0  0  0  0
 66 67  1  0  0  0  0
 66 71  1  0  0  0  0
 66 87  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 72  1  0  0  0  0
 69 70  1  0  0  0  0
 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 75  1  0  0  0  0
 71 76  1  0  0  0  0
 72 73  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 81 86  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 84 87  1  0  0  0  0
 85 86  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78)

> <INCHI_KEY>
QWZSYOUUCSCLRQ-UHFFFAOYNA-N

> <FORMULA>
C62H92O26

> <MOLECULAR_WEIGHT>
1253.392

> <EXACT_MASS>
1252.587683082

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
132.50669061263042

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
0.6532929416666653

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.807994922335318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206163310273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465800420538

> <JCHEM_POLAR_SURFACE_AREA>
417.50000000000006

> <JCHEM_REFRACTIVITY>
298.9024000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.356   1.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.973   0.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.741   1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.741   2.872   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.741   4.409   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.028   7.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.028   5.949   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.358   5.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.584   5.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.973   5.179   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.973   3.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.356   2.872   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.356   4.409   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.644   7.486   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.644   5.949   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.412   5.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.412   3.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.028   2.872   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.358   3.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.358   2.102   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.644   2.872   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.644   4.409   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.030   5.179   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.412   2.102   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.742   3.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.971   2.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.971   1.335   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.360   0.565   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.512  -0.824   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.742   0.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.972  -0.824   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.644   9.642   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.412   8.259   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.182   9.642   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.364   5.949   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.364   7.486   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.696   8.259   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.025   7.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.025   5.949   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.696   5.179   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.696   3.639   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.360   5.179   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.360   8.259   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.700   5.949   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.700   7.486   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.034   8.259   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.366   7.486   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.366   5.949   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.034   5.179   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.034   9.799   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.700  10.569   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.034   3.642   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.698   5.179   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      14.698   8.259   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.695  -0.205   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.695  -1.745   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -12.029  -2.513   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.364  -1.745   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.364  -0.205   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.029   0.565   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.029  -4.055   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.364  -4.825   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -14.698  -2.513   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.698   0.565   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -12.029   2.102   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.367  -6.371   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       5.367  -7.911   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.034  -8.682   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.700  -7.912   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.699  -6.372   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.033  -5.602   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.035 -10.222   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.369 -10.991   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       1.367  -8.683   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       1.365  -5.603   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.032  -4.062   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       5.363   2.869   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.364   1.329   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       4.029   3.638   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       6.698   0.559   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.698  -0.981   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       8.032  -1.750   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       8.033  -3.290   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       6.700  -4.061   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       5.366  -3.291   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.365  -1.751   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       6.700  -5.601   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -10.695  -4.825   0.000  0.00  0.00           O+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   35                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   55                                                       
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   23   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   77                                                       
CONECT   42   39   44                                                       
CONECT   43   38                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   44   48   52                                                  
CONECT   50   46   51                                                       
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   28   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   64                                                  
CONECT   60   55   59   65                                                  
CONECT   61   57   62   88                                                  
CONECT   62   61                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   67   71   87                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   72                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   66   70   76                                                  
CONECT   72   68   73                                                       
CONECT   73   72                                                            
CONECT   74   69                                                            
CONECT   75   70                                                            
CONECT   76   71                                                            
CONECT   77   41   78   79                                                  
CONECT   78   77   80                                                       
CONECT   79   77                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85   87                                                  
CONECT   85   84   86                                                       
CONECT   86   81   85                                                       
CONECT   87   66   84                                                       
CONECT   88   61                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₉₂O₂₆

Average Mass

1253.3920 Da

Monoisotopic Mass

1252.58768 Da

IUPAC Name

3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11-28(12-9-27)81-52-45(74)41(70)39(68)32(24-63)82-52/h8-9,11-13,30-37,39-50,52-55,63-66,68-76H,10,14-26H2,1-7H3,(H,77,78)

InChI Key

QWZSYOUUCSCLRQ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	0.65	ChemAxon
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	417.5 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	298.9 m³·mol⁻¹	ChemAxon
Polarizability	132.51 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tragopogonsaponin P (NP0337196)

MOL for NP0337196 (Tragopogonsaponin P)

3D MOL for NP0337196 (Tragopogonsaponin P)

3D SDF for NP0337196 (Tragopogonsaponin P)

3D-SDF for NP0337196 (Tragopogonsaponin P)

PDB for NP0337196 (Tragopogonsaponin P)

3D PDB for NP0337196 (Tragopogonsaponin P)

SMILES for NP0337196 (Tragopogonsaponin P)

INCHI for NP0337196 (Tragopogonsaponin P)

Structure for NP0337196 (Tragopogonsaponin P)

3D Structure for NP0337196 (Tragopogonsaponin P)