NP-MRD: Showing NP-Card for Momordicasaponin I (NP0335410)

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Record Information

Version

2.0

Created at

2024-09-11 01:29:13 UTC

Updated at

2024-09-11 01:29:13 UTC

NP-MRD ID

NP0335410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Momordicasaponin I

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304012D          

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M  END


  Mrv2104 05262304012D          

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M  END
> <DATABASE_ID>
NP0335410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)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/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)

> <INCHI_KEY>
ITTILXNWLDHOGR-UHFFFAOYNA-N

> <FORMULA>
C76H120O40

> <MOLECULAR_WEIGHT>
1673.756

> <EXACT_MASS>
1672.735588664

> <JCHEM_ACCEPTOR_COUNT>
39

> <JCHEM_ATOM_COUNT>
236

> <JCHEM_AVERAGE_POLARIZABILITY>
166.50860687127647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <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-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>
-4.314333510999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.59032074705995

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319888317644056

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470618483876883

> <JCHEM_POLAR_SURFACE_AREA>
623.7200000000004

> <JCHEM_REFRACTIVITY>
377.0518999999996

> <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-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      -9.752   0.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.254  -4.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.588   1.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.929   4.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.909   4.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.251  -0.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.907  -5.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.252  -3.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.857  -0.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.918   0.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.584   0.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.584  -4.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.417  -2.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.917  -1.520   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.918  -3.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.253   2.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.585  -2.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.253   0.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.919  -1.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.585   2.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.085 -10.760   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.586   6.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.256   1.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.255  11.570   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.073  -5.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.753  -1.520   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.254  -3.060   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.255   2.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.252   0.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.585   0.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.590   2.330   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.255  13.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.085  -9.220   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.920   6.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.251  -3.830   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.584  -1.520   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.417  -3.830   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.086  -2.290   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.587  -2.290   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.589   3.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.921  13.880   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.419  -8.450   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.920   8.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.086  -3.830   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.419  -6.910   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.587  -0.750   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.256   4.640   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.587  13.110   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.752  -4.600   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.085  -6.140   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.751  -2.290   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.587   8.490   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.587   3.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.255   3.870   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.254   9.260   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.751  -3.830   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.921   4.640   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.418  -1.520   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.254   0.020   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.418  -4.600   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.418   0.020   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.922   3.870   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      15.587  11.570   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.419  -3.830   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.751  -6.910   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.587   2.330   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.587   6.950   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.920  -0.750   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.084  -3.830   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.253  -0.750   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.919   3.100   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.251  -2.290   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.917  -4.600   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.252  -1.520   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.918  -2.290   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.919   0.020   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -5.751 -11.530   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      11.586   4.640   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       0.454  -7.226   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      24.923   1.560   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      19.588  13.880   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -12.420  -1.520   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      16.921  -3.060   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      24.923   4.640   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      16.921  15.420   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -9.752  -9.220   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      11.586   9.260   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -12.420  -4.600   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -9.752  -6.140   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      16.921   0.020   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      22.256   6.180   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      14.254  13.880   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -10.658  -5.845   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -7.990  -4.894   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -7.085  -1.520   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      16.921   9.260   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      14.254   4.640   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -3.084   0.790   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -5.751   0.790   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      10.253  -2.290   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      20.922   2.330   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      16.921  10.800   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -8.419  -2.290   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      12.920  -2.290   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      16.921   1.560   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -5.751  -8.450   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      14.254   6.180   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -1.750  -4.600   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      19.588   4.640   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      14.254  10.800   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -7.085  -4.600   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      16.921   6.180   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -3.084  -2.290   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      14.254   1.560   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      -4.418  -6.140   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      11.586   0.020   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   71                                                            
CONECT    5   71                                                            
CONECT    6   72                                                            
CONECT    7   73                                                            
CONECT    8   74                                                            
CONECT    9   75                                                            
CONECT   10   11   29                                                       
CONECT   11   10   36                                                       
CONECT   12   15   35                                                       
CONECT   13   14   37                                                       
CONECT   14   13   72                                                       
CONECT   15   12   75                                                       
CONECT   16   18   71                                                       
CONECT   17   19   74                                                       
CONECT   18   16   76                                                       
CONECT   19   17   76                                                       
CONECT   20   30   71                                                       
CONECT   21   33   77                                                       
CONECT   22   34   78                                                       
CONECT   23   31  101                                                       
CONECT   24   32  102                                                       
CONECT   25   73   79                                                       
CONECT   26    1   38  103                                                  
CONECT   27    2   39  104                                                  
CONECT   28    3   54  105                                                  
CONECT   29   10   30   74                                                  
CONECT   30   20   29   76                                                  
CONECT   31   23   40   80                                                  
CONECT   32   24   41   81                                                  
CONECT   33   21   42  106                                                  
CONECT   34   22   43  107                                                  
CONECT   35   12   72   73                                                  
CONECT   36   11   72   75                                                  
CONECT   37   13   73  108                                                  
CONECT   38   26   44   82                                                  
CONECT   39   27   46   83                                                  
CONECT   40   31   47   84                                                  
CONECT   41   32   48   85                                                  
CONECT   42   33   45   86                                                  
CONECT   43   34   55   87                                                  
CONECT   44   38   49   88                                                  
CONECT   45   42   50   89                                                  
CONECT   46   39   59   90                                                  
CONECT   47   40   62   91                                                  
CONECT   48   41   63   92                                                  
CONECT   49   44   64   93                                                  
CONECT   50   45   65   94                                                  
CONECT   51   56   58   95                                                  
CONECT   52   55   67   96                                                  
CONECT   53   57   66   97                                                  
CONECT   54   28   57  109                                                  
CONECT   55   43   52  110                                                  
CONECT   56   51   60  111                                                  
CONECT   57   53   54  112                                                  
CONECT   58   51   61  113                                                  
CONECT   59   46   68  114                                                  
CONECT   60   56   69  115                                                  
CONECT   61   58   98   99                                                  
CONECT   62   47  101  109                                                  
CONECT   63   48  102  110                                                  
CONECT   64   49  103  111                                                  
CONECT   65   50  106  115                                                  
CONECT   66   53  105  114                                                  
CONECT   67   52  107  112                                                  
CONECT   68   59  104  116                                                  
CONECT   69   60  108  113                                                  
CONECT   70   76  100  116                                                  
CONECT   71    4    5   16   20                                             
CONECT   72    6   14   35   36                                             
CONECT   73    7   25   35   37                                             
CONECT   74    8   17   29   75                                             
CONECT   75    9   15   36   74                                             
CONECT   76   18   19   30   70                                             
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   25                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   52                                                            
CONECT   97   53                                                            
CONECT   98   61                                                            
CONECT   99   61                                                            
CONECT  100   70                                                            
CONECT  101   23   62                                                       
CONECT  102   24   63                                                       
CONECT  103   26   64                                                       
CONECT  104   27   68                                                       
CONECT  105   28   66                                                       
CONECT  106   33   65                                                       
CONECT  107   34   67                                                       
CONECT  108   37   69                                                       
CONECT  109   54   62                                                       
CONECT  110   55   63                                                       
CONECT  111   56   64                                                       
CONECT  112   57   67                                                       
CONECT  113   58   69                                                       
CONECT  114   59   66                                                       
CONECT  115   60   65                                                       
CONECT  116   68   70                                                       
MASTER        0    0    0    0    0    0    0    0  116    0  256    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₆H₁₂₀O₄₀

Average Mass

1673.7560 Da

Monoisotopic Mass

1672.73559 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-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-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(CCC54C)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/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)

InChI Key

ITTILXNWLDHOGR-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	-4.3	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	39	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	623.72 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	377.05 m³·mol⁻¹	ChemAxon
Polarizability	166.51 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 I (NP0335410)

MOL for NP0335410 (Momordicasaponin I)

3D MOL for NP0335410 (Momordicasaponin I)

3D SDF for NP0335410 (Momordicasaponin I)

3D-SDF for NP0335410 (Momordicasaponin I)

PDB for NP0335410 (Momordicasaponin I)

3D PDB for NP0335410 (Momordicasaponin I)

SMILES for NP0335410 (Momordicasaponin I)

INCHI for NP0335410 (Momordicasaponin I)

Structure for NP0335410 (Momordicasaponin I)

3D Structure for NP0335410 (Momordicasaponin I)