NP-MRD: Showing NP-Card for Tenaciside P (NP0331742)

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Record Information

Version

1.0

Created at

2023-08-01 08:00:57 UTC

Updated at

2024-05-09 01:52:19 UTC

NP-MRD ID

NP0331742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenaciside P

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08012308002D          

 59 66  0  0  1  0            999 V2000
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102   -2.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2981   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -3.5170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496   -4.1477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2693   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -4.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8936   -4.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -3.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4542   -3.0813    0.0000 O   0  0  0  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
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4511    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    2.9511    1.3835    0.0000 O   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
    3.2027   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  2  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
    4.3029   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -3.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -3.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 33 26  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 37 44  2  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 50  1  0  0  0  0
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 52 50  1  0  0  0  0
 31 52  1  0  0  0  0
 52 32  1  1  0  0  0
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 53 54  1  0  0  0  0
 55 54  1  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 20 59  1  0  0  0  0
  2 59  1  0  0  0  0
M  END


  Mrv2104 08012308002D          

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 31 52  1  0  0  0  0
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 56 58  2  0  0  0  0
 20 59  1  0  0  0  0
  2 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@@]33O[C@@]13CC=C1C[C@H](CC[C@]21C)O[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)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O14/c1-22(45)29-16-19-44-42(29,6)38(54-25(4)46)36(56-39(49)26-12-10-9-11-13-26)37-41(5)17-15-28(20-27(41)14-18-43(37,44)58-44)55-31-21-30(50-7)34(24(3)52-31)57-40-33(48)35(51-8)32(47)23(2)53-40/h9-14,23-24,28-38,40,47-48H,15-21H2,1-8H3/t23-,24-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37-,38-,40+,41+,42+,43+,44-/m1/s1

> <INCHI_KEY>
DTSJOQCNIHMNLN-IGRAGCOISA-N

> <FORMULA>
C44H60O14

> <MOLECULAR_WEIGHT>
812.95

> <EXACT_MASS>
812.398306612

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.88478774899035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,7S,8S,9S,10S,11R,14S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadec-16-en-9-yl benzoate

> <JCHEM_LOGP>
4.069630709333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.29999953530203

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.296171343082507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5445147646362294

> <JCHEM_POLAR_SURFACE_AREA>
178.04

> <JCHEM_REFRACTIVITY>
204.55439999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,8S,9S,10S,11R,14S)-6-acetyl-8-(acetyloxy)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^{1,3}.0^{3,7}.0^{11,16}]octadec-16-en-9-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-23         0                                  
HETATM    1  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.006  -4.846   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.490  -5.117   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.967  -6.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.959  -7.742   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.436  -9.191   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.475  -7.471   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.468  -8.649   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.945 -10.097   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.998  -6.023   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.514  -5.752   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.981  -4.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.042   1.041   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      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.502   1.405   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       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.978  -0.043   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.032  -3.569   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.433  -5.024   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.949  -4.752   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.942  -5.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.419  -7.378   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.903  -7.649   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.910  -6.472   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.516  -3.840   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.925  -4.117   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.441  -3.846   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.401  -5.566   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.452  -1.269   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    5   15                                                  
CONECT   15   14                                                            
CONECT   16    3   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   59                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   28                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   52                                             
CONECT   32   31   52                                                       
CONECT   33   31   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
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   37                                                            
CONECT   45   35   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   52   55                                             
CONECT   51   50                                                            
CONECT   52   50   31   32   53                                             
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   20    2                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₀O₁₄

Average Mass

812.9500 Da

Monoisotopic Mass

812.39831 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@]3(C)[C@H](CC[C@@]33O[C@@]13CC=C1C[C@H](CC[C@]21C)O[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)C(C)=O

InChI Identifier

InChI=1S/C44H60O14/c1-22(45)29-16-19-44-42(29,6)38(54-25(4)46)36(56-39(49)26-12-10-9-11-13-26)37-41(5)17-15-28(20-27(41)14-18-43(37,44)58-44)55-31-21-30(50-7)34(24(3)52-31)57-40-33(48)35(51-8)32(47)23(2)53-40/h9-14,23-24,28-38,40,47-48H,15-21H2,1-8H3/t23-,24-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37-,38-,40+,41+,42+,43+,44-/m1/s1

InChI Key

DTSJOQCNIHMNLN-IGRAGCOISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2024-05-09	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	xht8710@163.com	Not Available	Not Available	2023-08-01	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
tenacissima		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

Not Available

References

General References

Liu JL, Xu HT, Mu DD, Han X, Du TT, Wang YL, Wei XH, Chou GX: C(21) steroids from the roots of Marsdenia tenacissima. Phytochemistry. 2023 Sep;213:113782. doi: 10.1016/j.phytochem.2023.113782. Epub 2023 Jul 13. [PubMed:37451564 ]

Showing NP-Card for Tenaciside P (NP0331742)

MOL for NP0331742 (Tenaciside P)

3D MOL for NP0331742 (Tenaciside P)

3D SDF for NP0331742 (Tenaciside P)

3D-SDF for NP0331742 (Tenaciside P)

PDB for NP0331742 (Tenaciside P)

3D PDB for NP0331742 (Tenaciside P)

SMILES for NP0331742 (Tenaciside P)

INCHI for NP0331742 (Tenaciside P)

Structure for NP0331742 (Tenaciside P)

3D Structure for NP0331742 (Tenaciside P)