NP-MRD: Showing NP-Card for Momordicasaponin II (NP0335111)

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Record Information

Version

2.0

Created at

2024-09-10 23:56:18 UTC

Updated at

2024-09-10 23:56:18 UTC

NP-MRD ID

NP0335111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Momordicasaponin II

Description

Based on a literature review very few articles have been published on Momordicasaponin II.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302282D          

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M  END


  Mrv2104 05262302282D          

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M  END
> <DATABASE_ID>
NP0335111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100)

> <INCHI_KEY>
MBOSQJXNWZRRFQ-UHFFFAOYNA-N

> <FORMULA>
C76H120O41

> <MOLECULAR_WEIGHT>
1689.755

> <EXACT_MASS>
1688.730503284

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
237

> <JCHEM_AVERAGE_POLARIZABILITY>
170.25126490275912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-5.545144578

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.590320747059932

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319888317644056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470618483876883

> <JCHEM_POLAR_SURFACE_AREA>
643.9500000000004

> <JCHEM_REFRACTIVITY>
378.5673999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-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       4.966   4.753   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.966   3.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.632   2.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.299   3.213   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.299   4.753   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.965  -0.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.965   0.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.299   0.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.632   0.903   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.259  -0.504   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.966   1.673   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.300   2.443   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.965   2.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.369   3.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.702   2.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.702   0.903   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.369   0.133   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.036   1.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.036   0.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.370   0.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.703   0.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.703  -1.407   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.037  -2.177   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.369  -1.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.702  -2.177   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.036  -1.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.370  -2.177   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.093  -3.537   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.647  -3.537   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.463  -4.843   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.355   6.883   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.632   5.523   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.909   6.883   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.371  -1.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.704  -2.177   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.038  -1.407   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.038   0.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.704   0.903   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.371   0.133   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.704   2.443   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.372   0.903   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.372  -2.177   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.704  -3.717   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.371   3.213   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.038   3.213   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -13.705  -1.407   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.705   0.133   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.039   0.903   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.373   0.133   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.373  -1.407   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -15.039  -2.177   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -17.706   0.903   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -15.039   2.443   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -13.079   1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.633   1.673   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.967   2.443   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.301   1.673   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.301   0.133   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.967  -0.637   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.633   0.133   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.967  -2.177   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.635  -0.637   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      11.635   2.443   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.967   3.983   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.301   4.753   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.301   6.293   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.635   7.063   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.968   6.293   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.968   4.753   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      11.635   3.983   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      14.302   3.983   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      14.302   7.063   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.635   8.603   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.967   7.063   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      10.301   9.373   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       8.967   8.603   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       7.633   9.373   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.633  10.913   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.967  11.683   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.301  10.913   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       6.300   8.603   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       4.966   9.373   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       6.300  11.683   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       8.967  13.223   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      11.635  11.683   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      15.636   6.293   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      15.636   4.753   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      16.969   3.983   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      18.303   4.753   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      18.303   6.293   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      16.969   7.063   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      19.637   3.983   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      19.637   7.063   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      16.969   8.603   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0     -11.038  -4.487   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -11.038  -6.027   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -12.372  -6.797   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -13.705  -6.027   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -13.705  -4.487   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0     -12.372  -3.717   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -15.039  -3.717   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0     -16.373  -4.487   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0     -15.039  -6.797   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0     -12.372  -8.337   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -9.704  -6.797   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0     -17.706  -2.177   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      10.301  13.993   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      11.635  13.223   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      12.968  13.993   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      12.968  15.533   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      11.635  16.303   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      10.301  15.533   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0       8.967  16.303   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      11.635  17.843   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      14.302  16.303   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0       4.966   0.133   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0       0.258  -1.274   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5   13                                                  
CONECT    5    4   32                                                       
CONECT    6    7                                                            
CONECT    7    6    8   13   17                                             
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12  116                                                  
CONECT   12   11   55                                                       
CONECT   13    4    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17    7   16   24  117                                             
CONECT   18   19                                                            
CONECT   19   16   18   20   26                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   34                                                       
CONECT   24   17   25                                                       
CONECT   25   24   26                                                       
CONECT   26   19   25   27                                                  
CONECT   27   22   26   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1    5   31   33                                             
CONECT   33   32                                                            
CONECT   34   23   35   39                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38   44   45                                                  
CONECT   41   37                                                            
CONECT   42   36   46                                                       
CONECT   43   35   95                                                       
CONECT   44   40                                                            
CONECT   45   40                                                            
CONECT   46   42   47   51                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   51  106                                                  
CONECT   51   46   50                                                       
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   12   56   60                                                  
CONECT   56   55   57   64                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   55   59                                                       
CONECT   61   59                                                            
CONECT   62   58                                                            
CONECT   63   57                                                            
CONECT   64   56   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   74                                                  
CONECT   67   66   68   73                                                  
CONECT   68   67   69   72                                                  
CONECT   69   68   70   71                                                  
CONECT   70   65   69                                                       
CONECT   71   69                                                            
CONECT   72   68   86                                                       
CONECT   73   67   75                                                       
CONECT   74   66                                                            
CONECT   75   73   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   81                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   84                                                  
CONECT   80   75   79   85                                                  
CONECT   81   77   82                                                       
CONECT   82   81                                                            
CONECT   83   78                                                            
CONECT   84   79  107                                                       
CONECT   85   80                                                            
CONECT   86   72   87   91                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   92                                                  
CONECT   90   89   91   93                                                  
CONECT   91   86   90   94                                                  
CONECT   92   89                                                            
CONECT   93   90                                                            
CONECT   94   91                                                            
CONECT   95   43   96  100                                                  
CONECT   96   95   97  105                                                  
CONECT   97   96   98  104                                                  
CONECT   98   97   99  103                                                  
CONECT   99   98  100  101                                                  
CONECT  100   95   99                                                       
CONECT  101   99  102                                                       
CONECT  102  101                                                            
CONECT  103   98                                                            
CONECT  104   97                                                            
CONECT  105   96                                                            
CONECT  106   50                                                            
CONECT  107   84  108  112                                                  
CONECT  108  107  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109  111  115                                                  
CONECT  111  110  112  114                                                  
CONECT  112  107  111  113                                                  
CONECT  113  112                                                            
CONECT  114  111                                                            
CONECT  115  110                                                            
CONECT  116   11                                                            
CONECT  117   17                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  258    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₆H₁₂₀O₄₁

Average Mass

1689.7550 Da

Monoisotopic Mass

1688.73050 Da

IUPAC Name

6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100)

InChI Key

MBOSQJXNWZRRFQ-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	-5.5	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	40	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	643.95 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	378.57 m³·mol⁻¹	ChemAxon
Polarizability	170.25 Å³	ChemAxon
Number of Rings	13	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 Momordicasaponin II (NP0335111)

MOL for NP0335111 (Momordicasaponin II)

3D MOL for NP0335111 (Momordicasaponin II)

3D SDF for NP0335111 (Momordicasaponin II)

3D-SDF for NP0335111 (Momordicasaponin II)

PDB for NP0335111 (Momordicasaponin II)

3D PDB for NP0335111 (Momordicasaponin II)

SMILES for NP0335111 (Momordicasaponin II)

INCHI for NP0335111 (Momordicasaponin II)

Structure for NP0335111 (Momordicasaponin II)

3D Structure for NP0335111 (Momordicasaponin II)