NP-MRD: Showing NP-Card for (+)-Marstomentoside O (NP0073046)

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Record Information

Version

1.0

Created at

2022-04-28 18:18:09 UTC

Updated at

2022-04-28 18:18:09 UTC

NP-MRD ID

NP0073046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Marstomentoside O

Description

Marstomentoside T 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 O is found in Marsdenia tomentosa. It was first documented in 2022 (PMID: 35489769). Based on a literature review a significant number of articles have been published on Marstomentoside T (PMID: 35489748) (PMID: 35489733) (PMID: 35489708) (PMID: 35489698).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220182D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282220182D          

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    2.0527   -5.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330   -4.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    1.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4829   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8269   -1.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5466   -2.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7345   -2.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6390   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193   -0.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3875    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678    0.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4799    1.0887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0117    0.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7314   -0.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2632   -0.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8238    0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3557   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284    2.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5087    3.2713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9769    3.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1647    3.7568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8844    2.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4163    2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329    4.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    4.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3208    3.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0073046

> <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]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C63H89NO23/c1-32-52(85-47-28-41(76-8)53(33(2)79-47)86-58-51(70)55(77-9)54(34(3)80-58)87-57-50(69)49(68)48(67)42(31-65)83-57)40(75-7)27-46(78-32)82-39-20-21-59(5)38(26-39)19-22-62(73)43(59)29-44(84-45(66)18-17-36-14-11-10-12-15-36)60(6)61(72,23-24-63(60,62)74)35(4)81-56(71)37-16-13-25-64-30-37/h10-19,25,30,32-35,39-44,46-55,57-58,65,67-70,72-74H,20-24,26-29,31H2,1-9H3/b18-17+/t32-,33-,34-,35+,39+,40+,41+,42-,43-,44-,46+,47+,48-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+,60-,61-,62+,63-/m1/s1

> <INCHI_KEY>
YWAGGVSQWDUWBG-LPHGVQFMSA-N

> <FORMULA>
C63H89NO23

> <MOLECULAR_WEIGHT>
1228.389

> <EXACT_MASS>
1227.58253813

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
131.75855339886735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-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>
2.07

> <JCHEM_LOGP>
3.2324307629999973

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.404108484521476

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.918549991576704

> <JCHEM_PKA_STRONGEST_BASIC>
3.240142904549499

> <JCHEM_POLAR_SURFACE_AREA>
328.86

> <JCHEM_REFRACTIVITY>
303.9096999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-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  C   UNK     0       1.308  -2.387   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.277   0.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.143  -0.522   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.338  -2.050   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.369   0.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.789  -0.185   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.015   0.747   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.820   2.275   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.400   2.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.174   1.938   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      24.116  -0.864   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      23.123   0.313   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      23.647   1.761   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.162   2.032   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.155   0.855   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.632  -0.593   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      26.625  -1.771   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      27.671   1.126   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      28.664  -0.051   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      25.686   3.481   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      24.693   4.658   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      25.216   6.106   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      24.223   7.284   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.708   7.013   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.184   5.564   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      23.177   4.387   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      20.668   5.293   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      19.676   6.471   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      21.715   8.190   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      24.747   8.732   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      26.732   6.377   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      22.654   2.939   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      21.607   0.042   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      20.615   1.219   0.000  0.00  0.00           C+0
HETATM   87  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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
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   87                                                  
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   85                                                  
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   84                                                  
CONECT   66   65   67   72                                                  
CONECT   67   66   68   70                                                  
CONECT   68   67   63   69                                                  
CONECT   69   68                                                            
CONECT   70   67   71                                                       
CONECT   71   70                                                            
CONECT   72   66   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   83                                                  
CONECT   75   74   76   82                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   76                                                            
CONECT   82   75                                                            
CONECT   83   74                                                            
CONECT   84   65                                                            
CONECT   85   57   86                                                       
CONECT   86   85                                                            
CONECT   87   48                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₈₉NO₂₃

Average Mass

1228.3890 Da

Monoisotopic Mass

1227.58254 Da

IUPAC Name

(1S)-1-[(1R,2R,5S,10S,11R,14S,15R,16R)-10,11,14-trihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-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

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]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2O)[C@@H](C)O1

InChI Identifier

InChI=1S/C63H89NO23/c1-32-52(85-47-28-41(76-8)53(33(2)79-47)86-58-51(70)55(77-9)54(34(3)80-58)87-57-50(69)49(68)48(67)42(31-65)83-57)40(75-7)27-46(78-32)82-39-20-21-59(5)38(26-39)19-22-62(73)43(59)29-44(84-45(66)18-17-36-14-11-10-12-15-36)60(6)61(72,23-24-63(60,62)74)35(4)81-56(71)37-16-13-25-64-30-37/h10-19,25,30,32-35,39-44,46-55,57-58,65,67-70,72-74H,20-24,26-29,31H2,1-9H3/b18-17+/t32-,33-,34-,35+,39+,40+,41+,42-,43-,44-,46+,47+,48-,49+,50-,51-,52-,53-,54-,55-,57+,58+,59+,60-,61-,62+,63-/m1/s1

InChI Key

YWAGGVSQWDUWBG-LPHGVQFMSA-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
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Azacycle
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Primary alcohol
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen 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	2.07	ALOGPS
logP	3.23	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	328.86 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	303.91 m³·mol⁻¹	ChemAxon
Polarizability	131.76 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033182

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

100998578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maeta T, Sato T, Asano K, Ito S: Dimethyl Fumarate Induces Apoptosis via Inhibiting NF-kappaB and STAT3 Signaling in Adult T-cell Leukemia/Lymphoma Cells. Anticancer Res. 2022 May;42(5):2301-2309. doi: 10.21873/anticanres.15709. [PubMed:35489748 ]
Kunte S, Sharett J, Wei W, Nasr C, Prendes B, Lamarre E, Ku J, Lorenz RR, Scharpf J, Burkey BB, Shah A, Joshi N, Geiger JL: Poorly Differentiated Thyroid Carcinoma: Single Institution Series of Outcomes. Anticancer Res. 2022 May;42(5):2531-2539. doi: 10.21873/anticanres.15731. [PubMed:35489769 ]
Kajikawa H, Hirata M, Haruna M, Ueyama A, Hirose K, Kawashima A, Iwahori K, Matsunaga K, Toyosawa S, Uzawa N, Wada H: Tumor-infiltrating ICOS(+) Effector Regulatory T-Cells in Oral Squamous Cell Carcinoma as a Promising Biomarker for Prognosis and 'Hot' Tumor. Anticancer Res. 2022 May;42(5):2383-2393. doi: 10.21873/anticanres.15717. [PubMed:35489733 ]
Kirk B, Kuo CL, Xiang M, Duque G: Associations between leukocyte telomere length and osteosarcopenia in 20,400 adults aged 60 years and over: Data from the UK Biobank. Bone. 2022 Aug;161:116425. doi: 10.1016/j.bone.2022.116425. Epub 2022 Apr 27. [PubMed:35489708 ]
Sun YH, Gao J, Shi JH, Cao SL, Yan ZP, Liu XD, Zhang HP, Li J, Guo WZ, Zhang SJ: Interaction analysis of FADS2 gene variants with chronic hepatitis B infection in Chinese patients. Infect Genet Evol. 2022 Jul;101:105289. doi: 10.1016/j.meegid.2022.105289. Epub 2022 Apr 28. [PubMed:35489698 ]

Showing NP-Card for (+)-Marstomentoside O (NP0073046)

MOL for NP0073046 ((+)-Marstomentoside O)

3D MOL for NP0073046 ((+)-Marstomentoside O)

3D SDF for NP0073046 ((+)-Marstomentoside O)

3D-SDF for NP0073046 ((+)-Marstomentoside O)

PDB for NP0073046 ((+)-Marstomentoside O)

3D PDB for NP0073046 ((+)-Marstomentoside O)

SMILES for NP0073046 ((+)-Marstomentoside O)

INCHI for NP0073046 ((+)-Marstomentoside O)

Structure for NP0073046 ((+)-Marstomentoside O)

3D Structure for NP0073046 ((+)-Marstomentoside O)