NP-MRD: Showing NP-Card for (+)-Tenacissoside M (NP0072435)

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Record Information

Version

1.0

Created at

2022-04-28 17:46:56 UTC

Updated at

2022-04-28 17:46:57 UTC

NP-MRD ID

NP0072435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Tenacissoside M

Description

(1R)-1-[(1R,2S,5S,7S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,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}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl acetate 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. (+)-Tenacissoside M is found in Marsdenia tenacissima and Marsdenia tenacissima (ROXB.) WIGHT et ARN. . Based on a literature review very few articles have been published on (1R)-1-[(1R,2S,5S,7S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,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}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219462D          

 61 67  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3748    4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6263    6.0831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 13 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 16 25  1  6  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
  8 28  1  6  0  0  0
  5 29  1  6  0  0  0
  2 30  1  6  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 49 50  1  0  0  0  0
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 42 59  1  6  0  0  0
 59 60  1  0  0  0  0
 33 61  1  6  0  0  0
M  END

     RDKit          3D

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    9.4686    0.8955   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3511   -0.1877   -2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219462D          

 61 67  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0072435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@@](O)(CC[C@]43O)[C@@H](C)OC(C)=O)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](OC)[C@H]2O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O17/c1-21-34(47)38(54-10)35(48)39(57-21)61-37-23(3)56-33(19-29(37)53-9)60-36-22(2)55-32(18-28(36)52-8)59-27-12-13-40(6)26(17-27)11-14-43(50)30(40)20-31(46)41(7)42(49,15-16-44(41,43)51)24(4)58-25(5)45/h21-24,26-39,46-51H,11-20H2,1-10H3/t21-,22-,23-,24-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1

> <INCHI_KEY>
BBPXSUILPKNQKJ-KVEAOPHUSA-N

> <FORMULA>
C44H74O17

> <MOLECULAR_WEIGHT>
875.059

> <EXACT_MASS>
874.492600923

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
94.9953439467063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,2S,5S,7S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,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}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl acetate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5384531606666667

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.784118565449269

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180654167520498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.012344266716772

> <JCHEM_POLAR_SURFACE_AREA>
230.74999999999994

> <JCHEM_REFRACTIVITY>
212.56509999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,2S,5S,7S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,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}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl acetate

> <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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.087   4.472   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.313   3.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.118   2.012   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.344   1.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.698   1.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.282   6.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.894   5.400   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.764   0.984   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.331   0.781   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.508   2.665   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.416   8.458   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.900   8.729   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.376  10.178   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.369  11.355   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.885  11.084   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.408   9.636   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.878  12.261   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.846  12.804   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.330  13.075   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.337  11.897   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.821  12.168   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.298  13.617   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.291  14.794   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.807  14.523   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.799  15.700   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.767  16.242   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.252  16.514   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.782  13.888   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.828  10.991   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.860  10.449   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.868   9.272   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   28                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   27                                             
CONECT   12   11   13   16   26                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19                                                            
CONECT   25   16                                                            
CONECT   26   12                                                            
CONECT   27   11                                                            
CONECT   28    8                                                            
CONECT   29    5                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   61                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   59                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52   57                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53                                                            
CONECT   55   52   56                                                       
CONECT   56   55                                                            
CONECT   57   51                                                            
CONECT   58   50                                                            
CONECT   59   42   60                                                       
CONECT   60   59                                                            
CONECT   61   33                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  134    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1-[(1R,2S,5S,7S,10S,11R,14S,15R,16R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,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}-10,11,14,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]ethyl acetic acid	Generator

Chemical Formula

C₄₄H₇₄O₁₇

Average Mass

875.0590 Da

Monoisotopic Mass

874.49260 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](CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@@](O)(CC[C@]43O)[C@@H](C)OC(C)=O)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](OC)[C@H]2O)[C@@H](C)O1

InChI Identifier

InChI=1S/C44H74O17/c1-21-34(47)38(54-10)35(48)39(57-21)61-37-23(3)56-33(19-29(37)53-9)60-36-22(2)55-32(18-28(36)52-8)59-27-12-13-40(6)26(17-27)11-14-43(50)30(40)20-31(46)41(7)42(49,15-16-44(41,43)51)24(4)58-25(5)45/h21-24,26-39,46-51H,11-20H2,1-10H3/t21-,22-,23-,24-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1

InChI Key

BBPXSUILPKNQKJ-KVEAOPHUSA-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 tenacissima	LOTUS Database	35616633
Marsdenia tenacissima (ROXB.) WIGHT et ARN.	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
Pregnane-skeleton
Steroid ester
17-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
12-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.18	ALOGPS
logP	1.54	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	230.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	212.57 m³·mol⁻¹	ChemAxon
Polarizability	95 Å³	ChemAxon
Number of Rings	7	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

154497564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Tenacissoside M (NP0072435)

MOL for NP0072435 ((+)-Tenacissoside M)

3D MOL for NP0072435 ((+)-Tenacissoside M)

3D SDF for NP0072435 ((+)-Tenacissoside M)

3D-SDF for NP0072435 ((+)-Tenacissoside M)

PDB for NP0072435 ((+)-Tenacissoside M)

3D PDB for NP0072435 ((+)-Tenacissoside M)

SMILES for NP0072435 ((+)-Tenacissoside M)

INCHI for NP0072435 ((+)-Tenacissoside M)

Structure for NP0072435 ((+)-Tenacissoside M)

3D Structure for NP0072435 ((+)-Tenacissoside M)