NP-MRD: Showing NP-Card for (+)-Marstomentoside A (NP0073036)

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Record Information

Version

2.0

Created at

2022-04-28 18:17:38 UTC

Updated at

2022-04-28 18:17:38 UTC

NP-MRD ID

NP0073036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Marstomentoside A

Description

(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl pyridine-3-carboxylate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (+)-Marstomentoside A is found in Marsdenia tomentosa. Based on a literature review very few articles have been published on (1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220172D          

 96106  0  0  1  0            999 V2000
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M  END

     RDKit          3D

199209  0  0  0  0  0  0  0  0999 V2000
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 79174  1  6
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 80177  1  0
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 21117  1  6
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 23120  1  0
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 88189  1  0
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 91192  1  0
 91193  1  0
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  6103  1  1
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 10106  1  0
 10107  1  0
 10108  1  0
 15111  1  6
 16112  1  0
 16113  1  0
 16114  1  0
 82178  1  1
 83179  1  0
 83180  1  0
 83181  1  0
M  END


  Mrv1652304282220172D          

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M  END
> <DATABASE_ID>
NP0073036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)[C@H](C)OC(=O)C2=CN=CC=C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](OC)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C71H103NO24/c1-37-58(74)64(84-13)59(75)66(89-37)96-63-41(5)88-57(34-50(63)83-12)95-62-40(4)87-56(33-49(62)82-11)94-61-39(3)86-55(32-48(61)81-10)93-60-38(2)85-54(31-47(60)80-9)91-46-24-25-67(7)45(30-46)23-26-70(78)51(67)35-52(92-53(73)22-21-43-18-15-14-16-19-43)68(8)69(77,27-28-71(68,70)79)42(6)90-65(76)44-20-17-29-72-36-44/h14-23,29,36-42,46-52,54-64,66,74-75,77-79H,24-28,30-35H2,1-13H3/b22-21+/t37-,38-,39-,40-,41-,42+,46+,47+,48+,49-,50-,51-,52-,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64+,66+,67+,68-,69-,70+,71-/m1/s1

> <INCHI_KEY>
YIRVWNYIBBDILO-LCHLTGCDSA-N

> <FORMULA>
C71H103NO24

> <MOLECULAR_WEIGHT>
1354.588

> <EXACT_MASS>
1353.687003201

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
147.470411483256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
6.6429441839999965

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.775044114072468

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176554109346746

> <JCHEM_PKA_STRONGEST_BASIC>
3.2401429409205496

> <JCHEM_POLAR_SURFACE_AREA>
305.09

> <JCHEM_REFRACTIVITY>
339.71659999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-10,11,14-trihydroxy-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.697  -1.787   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.277   0.073   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.143  -0.522   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.338  -2.050   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.369   0.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.789  -0.185   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.015   0.747   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.820   2.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.400   2.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.174   1.938   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.308  -2.387   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.925  -4.117   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.441  -3.846   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.401  -5.566   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.394  -6.743   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.871  -8.191   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.864  -9.369   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.340 -10.817   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.824 -11.088   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.832  -9.911   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.355  -8.462   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.921   2.832   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.490  -5.117   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      19.045  -3.126   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.568  -1.678   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.084  -1.407   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.077  -2.584   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.554  -4.032   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      20.038  -4.303   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      22.546  -5.210   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      23.593  -2.313   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      24.586  -3.490   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      26.101  -3.219   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      27.094  -4.396   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      26.571  -5.845   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      25.055  -6.116   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.062  -4.939   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      24.532  -7.564   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      23.016  -7.835   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      27.564  -7.022   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      29.080  -6.751   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      29.603  -5.303   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      31.119  -5.032   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      32.112  -6.209   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      31.588  -7.657   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      30.072  -7.928   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      32.581  -8.835   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      33.628  -5.938   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      34.151  -4.489   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      33.158  -3.312   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      33.681  -1.864   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      35.197  -1.593   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      36.190  -2.770   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      35.667  -4.218   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      36.659  -5.396   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      37.706  -2.499   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      38.229  -1.051   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      35.720  -0.144   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      32.689  -0.686   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      31.642  -3.583   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      30.649  -2.406   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      28.610  -4.125   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      21.607   0.042   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      23.123   0.313   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15   44                                             
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15   18   32                                             
CONECT   15   14    7   16   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20                                                            
CONECT   31   15                                                            
CONECT   32   14                                                            
CONECT   33   13   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44    7                                                            
CONECT   45    2   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   96                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   94                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59                                                            
CONECT   62   58   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   93                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   66   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   91                                                  
CONECT   75   74   76   79                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76   72                                                       
CONECT   78   76                                                            
CONECT   79   75   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   90                                                  
CONECT   83   82   84   89                                                  
CONECT   84   83   85   87                                                  
CONECT   85   84   80   86                                                  
CONECT   86   85                                                            
CONECT   87   84   88                                                       
CONECT   88   87                                                            
CONECT   89   83                                                            
CONECT   90   82                                                            
CONECT   91   74   92                                                       
CONECT   92   91                                                            
CONECT   93   65                                                            
CONECT   94   57   95                                                       
CONECT   95   94                                                            
CONECT   96   48                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  212    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₁H₁₀₃NO₂₄

Average Mass

1354.5880 Da

Monoisotopic Mass

1353.68700 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@]5(C)[C@@](O)(CC[C@]5(O)[C@]4(O)CC=C3C2)[C@H](C)OC(=O)C2=CN=CC=C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](OC)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1

InChI Identifier

InChI=1S/C71H103NO24/c1-37-58(74)64(84-13)59(75)66(89-37)96-63-41(5)88-57(34-50(63)83-12)95-62-40(4)87-56(33-49(62)82-11)94-61-39(3)86-55(32-48(61)81-10)93-60-38(2)85-54(31-47(60)80-9)91-46-24-25-67(7)45(30-46)23-26-70(78)51(67)35-52(92-53(73)22-21-43-18-15-14-16-19-43)68(8)69(77,27-28-71(68,70)79)42(6)90-65(76)44-20-17-29-72-36-44/h14-23,29,36-42,46-52,54-64,66,74-75,77-79H,24-28,30-35H2,1-13H3/b22-21+/t37-,38-,39-,40-,41-,42+,46+,47+,48+,49-,50-,51-,52-,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,64+,66+,67+,68-,69-,70+,71-/m1/s1

InChI Key

YIRVWNYIBBDILO-LCHLTGCDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marsdenia tomentosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Steroid ester
Pregnane-skeleton
14-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
Delta-5-steroid
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Styrene
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Pyridine
Benzenoid
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Azacycle
Polyol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.84	ALOGPS
logP	6.64	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	305.09 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	339.72 m³·mol⁻¹	ChemAxon
Polarizability	147.47 Å³	ChemAxon
Number of Rings	11	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

8805650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10630288

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Marstomentoside A (NP0073036)

MOL for NP0073036 ((+)-Marstomentoside A)

3D MOL for NP0073036 ((+)-Marstomentoside A)

3D SDF for NP0073036 ((+)-Marstomentoside A)

3D-SDF for NP0073036 ((+)-Marstomentoside A)

PDB for NP0073036 ((+)-Marstomentoside A)

3D PDB for NP0073036 ((+)-Marstomentoside A)

SMILES for NP0073036 ((+)-Marstomentoside A)

INCHI for NP0073036 ((+)-Marstomentoside A)

Structure for NP0073036 ((+)-Marstomentoside A)

3D Structure for NP0073036 ((+)-Marstomentoside A)