NP-MRD: Showing NP-Card for madhucoside b (NP0144415)

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Record Information

Version

2.0

Created at

2022-09-01 23:23:00 UTC

Updated at

2022-09-01 23:23:00 UTC

NP-MRD ID

NP0144415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

madhucoside b

Description

Madhucoside B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. madhucoside b is found in Madhuca longifolia. Based on a literature review very few articles have been published on madhucoside B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022201232D          

105116  0  0  1  0            999 V2000
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M  END


  Mrv1652309022201232D          

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   -5.0605   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0144415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@@H]3O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22-72)52(64)29(74)17-67(35,8)66(27,7)12-14-68)104-60-50(42(84)40(82)33(18-70)97-60)103-61-53(89)69(91,23-73)24-94-61/h9,25-26,28-61,70-89,91H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1

> <INCHI_KEY>
GOCQBMDZEDNKSZ-RAJYQNHOSA-N

> <FORMULA>
C69H112O36

> <MOLECULAR_WEIGHT>
1517.619

> <EXACT_MASS>
1516.693329926

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
217

> <JCHEM_AVERAGE_POLARIZABILITY>
155.31960261593917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-6.113861691666666

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.960484188022082

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.528931022379068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6799746230066184

> <JCHEM_POLAR_SURFACE_AREA>
571.1200000000002

> <JCHEM_REFRACTIVITY>
344.5086999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.906 -13.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.136 -12.471   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.286 -11.137   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.274  -8.470   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.179  -7.224   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      20.643  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.643  -9.240   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.964 -10.746   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.175  -9.079   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      23.080 -10.325   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      19.179  -9.716   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.703 -11.181   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.206 -13.805   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.826 -13.805   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.596  -9.804   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.826  -8.470   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -7.136  -9.804   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.906  -8.470   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -9.446  -8.470   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -10.216  -9.804   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -11.756  -9.804   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -12.526 -11.137   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -14.066 -11.137   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -12.526  -8.470   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -14.066  -8.470   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -14.836  -7.136   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -14.066  -5.803   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0     -14.836  -4.469   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -14.066  -3.135   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -16.376  -4.469   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -17.146  -3.135   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0     -17.146  -5.803   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0     -18.686  -5.803   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0     -16.376  -7.136   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -17.146  -8.470   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0     -11.756  -7.136   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0     -12.526  -5.803   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0     -10.216  -7.136   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -9.446  -5.803   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -7.906  -5.803   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -7.136  -7.136   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      -5.596  -7.136   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -4.826  -5.803   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      -3.286  -5.803   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      -5.596  -4.469   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      -4.826  -3.135   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      -7.136  -4.469   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      -7.906  -3.135   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      -7.906 -11.137   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      -9.446 -11.137   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  104                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   70                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   68                                                  
CONECT    7    6    8   64                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18   63                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20   60                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   58                                                  
CONECT   23   22   24   25   54                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   50                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   48                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   44   41   49                                                  
CONECT   49   48                                                            
CONECT   50   28   51   52   54                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   50   23   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   22   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   19   61   62                                             
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   11                                                       
CONECT   64    7   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66    6   69                                                  
CONECT   69   68                                                            
CONECT   70    4   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73  104                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   93                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   76   80   91                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   89                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   81   90                                                  
CONECT   90   89                                                            
CONECT   91   79   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   74   94                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96  102                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100   95  103                                                  
CONECT  103  102                                                            
CONECT  104   72    2  105                                                  
CONECT  105  104                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  232    0
END

View in JSmol

Synonyms

Value	Source
3-O-beta-D-Apiofuranosyl(1->2)-beta-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranosyl(1->3)-alpha-L-rhamnopyranosyl(1->2)-alpha-L-arabinopyranosyl}protobassic acid	ChEBI
3-O-b-D-Apiofuranosyl(1->2)-b-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[a-L-rhamnopyranosyl-(1->4)]-b-D-glucopyranosyl(1->3)-a-L-rhamnopyranosyl(1->2)-a-L-arabinopyranosyl}protobassate	Generator
3-O-b-D-Apiofuranosyl(1->2)-b-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[a-L-rhamnopyranosyl-(1->4)]-b-D-glucopyranosyl(1->3)-a-L-rhamnopyranosyl(1->2)-a-L-arabinopyranosyl}protobassic acid	Generator
3-O-beta-D-Apiofuranosyl(1->2)-beta-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranosyl(1->3)-alpha-L-rhamnopyranosyl(1->2)-alpha-L-arabinopyranosyl}protobassate	Generator
3-O-Β-D-apiofuranosyl(1->2)-β-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[α-L-rhamnopyranosyl-(1->4)]-β-D-glucopyranosyl(1->3)-α-L-rhamnopyranosyl(1->2)-α-L-arabinopyranosyl}protobassate	Generator
3-O-Β-D-apiofuranosyl(1->2)-β-D-glucopyranosyl-28-O-{beta-D-xylopyranosyl(1->2)-[α-L-rhamnopyranosyl-(1->4)]-β-D-glucopyranosyl(1->3)-α-L-rhamnopyranosyl(1->2)-α-L-arabinopyranosyl}protobassic acid	Generator

Chemical Formula

C₆₉H₁₁₂O₃₆

Average Mass

1517.6190 Da

Monoisotopic Mass

1516.69333 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@](O)(CO)[C@H]8O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@@H]3O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22-72)52(64)29(74)17-67(35,8)66(27,7)12-14-68)104-60-50(42(84)40(82)33(18-70)97-60)103-61-53(89)69(91,23-73)24-94-61/h9,25-26,28-61,70-89,91H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1

InChI Key

GOCQBMDZEDNKSZ-RAJYQNHOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Madhuca longifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Steroid
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

carboxylic ester (CHEBI:66653 )
triterpenoid saponin (CHEBI:66653 )
pentacyclic triterpenoid (CHEBI:66653 )

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	-0.46	ALOGPS
logS	-2.1	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043692

Chemspider ID

28639018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697914

PDB ID

Not Available

ChEBI ID

66653

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for madhucoside b (NP0144415)

MOL for NP0144415 (madhucoside b)

3D MOL for NP0144415 (madhucoside b)

3D SDF for NP0144415 (madhucoside b)

3D-SDF for NP0144415 (madhucoside b)

PDB for NP0144415 (madhucoside b)

3D PDB for NP0144415 (madhucoside b)

SMILES for NP0144415 (madhucoside b)

INCHI for NP0144415 (madhucoside b)

Structure for NP0144415 (madhucoside b)

3D Structure for NP0144415 (madhucoside b)