NP-MRD: Showing NP-Card for Tenacigenoside A (NP0140964)

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Record Information

Version

2.0

Created at

2022-06-29 22:00:46 UTC

Updated at

2022-06-29 22:00:46 UTC

NP-MRD ID

NP0140964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenacigenoside A

Description

Tenacigenoside A was first documented in 2008 (PMID: 18717339). Based on a literature review a small amount of articles have been published on Tenacigenoside A (PMID: 27120176) (PMID: 24037806) (PMID: 25942381).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200002D          

 47 53  0  0  1  0            999 V2000
   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 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1966    3.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 29 82  1  0
 30 83  1  6
 31 84  1  0
 31 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  6
 37 91  1  6
 39 92  1  6
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  1
 42 97  1  0
 43 98  1  1
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  6
 47103  1  0
M  END


  Mrv1652306302200002D          

 47 53  0  0  1  0            999 V2000
   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 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2890    4.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4769    4.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 C   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
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    5.7941    0.0000 C   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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 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
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 26 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 30 39  1  1  0  0  0
 29 40  1  1  0  0  0
 28 41  1  6  0  0  0
 21 42  1  1  0  0  0
 10 43  1  1  0  0  0
  5 44  1  6  0  0  0
  4 45  1  6  0  0  0
 45 46  1  0  0  0  0
  3 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CCC45O[C@@]44CC[C@H](C(C)=O)[C@@]4(C)[C@H](O)[C@@H](O)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O12/c1-16(36)21-10-13-35-33(21,5)30(40)26(39)29-32(4)11-9-20(14-19(32)8-12-34(29,35)47-35)45-23-15-22(41-6)27(18(3)43-23)46-31-25(38)28(42-7)24(37)17(2)44-31/h17-31,37-40H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34?,35-/m1/s1

> <INCHI_KEY>
WGOHWIVFCMYBJP-ZMFWOZTBSA-N

> <FORMULA>
C35H56O12

> <MOLECULAR_WEIGHT>
668.821

> <EXACT_MASS>
668.377177243

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      20.668   5.293   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.676   6.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.206   9.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.142   8.012   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.509   2.583   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.452  -1.269   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.729  10.545   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      21.245  10.816   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.715   8.190   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27   42                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31   32                                             
CONECT   27   26   21   28                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31   35   39                                             
CONECT   31   30   26   32   33                                             
CONECT   32   31   26                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   30                                                            
CONECT   40   29                                                            
CONECT   41   28                                                            
CONECT   42   21                                                            
CONECT   43   10                                                            
CONECT   44    5                                                            
CONECT   45    4   46                                                       
CONECT   46   45                                                            
CONECT   47    3                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₁₂

Average Mass

668.8210 Da

Monoisotopic Mass

668.37718 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CCC45O[C@@]44CC[C@H](C(C)=O)[C@@]4(C)[C@H](O)[C@@H](O)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O

InChI Identifier

InChI=1S/C35H56O12/c1-16(36)21-10-13-35-33(21,5)30(40)26(39)29-32(4)11-9-20(14-19(32)8-12-34(29,35)47-35)45-23-15-22(41-6)27(18(3)43-23)46-31-25(38)28(42-7)24(37)17(2)44-31/h17-31,37-40H,8-15H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34?,35-/m1/s1

InChI Key

WGOHWIVFCMYBJP-ZMFWOZTBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

58807056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91885077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Peng W, Liang S, Hu J, Chen Z, Zheng X: The cytotoxic and tyrosine kinase inhibitory properties of C21 steroids and iridoids from the tubers of Alocasia cucullata. J Nat Med. 2016 Jul;70(3):602-9. doi: 10.1007/s11418-016-0982-4. Epub 2016 Apr 27. [PubMed:27120176 ]
Lei YS, Li ZL, Yang SS, Liu ZL, Hua HM: [C21 steroids from the stems of Marsdenia tenacissima]. Yao Xue Xue Bao. 2008 May;43(5):509-12. [PubMed:18717339 ]
Zeng Q, Zhang F, Gao S, Sun L, Jiang B, Chen W: Simultaneous determination of six C21 steroids of Xiao-Ai-Ping injection in rat plasma by LC-MS/MS. Biomed Chromatogr. 2014 Feb;28(2):223-30. doi: 10.1002/bmc.3009. Epub 2013 Aug 28. [PubMed:24037806 ]
Li D, Li C, Song Y, Zhou M, Sun X, Zhu X, Zhang F, Zhou C, Huan Y, Xia S, Zhuo X, Dong P, Sui X, Liao H, Yang ZF: Marsdenia tenacssima extract and its functional components inhibits proliferation and induces apoptosis of human Burkitt leukemia/lymphoma cells in vitro and in vivo. Leuk Lymphoma. 2016 Feb;57(2):419-428. doi: 10.3109/10428194.2015.1043546. Epub 2015 May 5. [PubMed:25942381 ]

Showing NP-Card for Tenacigenoside A (NP0140964)

MOL for NP0140964 (Tenacigenoside A)

3D MOL for NP0140964 (Tenacigenoside A)

3D SDF for NP0140964 (Tenacigenoside A)

3D-SDF for NP0140964 (Tenacigenoside A)

PDB for NP0140964 (Tenacigenoside A)

3D PDB for NP0140964 (Tenacigenoside A)

SMILES for NP0140964 (Tenacigenoside A)

INCHI for NP0140964 (Tenacigenoside A)

Structure for NP0140964 (Tenacigenoside A)

3D Structure for NP0140964 (Tenacigenoside A)