NP-MRD: Showing NP-Card for Triptersinine Z7 (NP0086087)

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Record Information

Version

2.0

Created at

2022-04-29 06:27:39 UTC

Updated at

2022-04-29 06:27:39 UTC

NP-MRD ID

NP0086087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triptersinine Z7

Description

Triptersinine Z7 is found in Tripterygium wilfordii .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208272D          

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M  END

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M  END


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    4.1324    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3524    1.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932    2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0869    2.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8748    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0572    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4515    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4992    2.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    1.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    2.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    3.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    5.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    1.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    0.3253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1170    1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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
  7  8  1  6  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  2  0  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  5 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 31 38  2  0  0  0  0
  4 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
  3 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@H](OC(=O)C=CC2=CC=CC=C2)[C@@]2(COC(C)=O)[C@H](OC(=O)C3=CC=CN=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H41NO11/c1-21-14-16-27(46-28(41)17-15-25-11-8-7-9-12-25)35(20-43-22(2)38)32(47-33(42)26-13-10-18-37-19-26)30(44-23(3)39)29-31(45-24(4)40)36(21,35)48-34(29,5)6/h7-13,15,17-19,21,27,29-32H,14,16,20H2,1-6H3/t21-,27+,29-,30-,31-,32-,35+,36-/m1/s1

> <INCHI_KEY>
RCYFFNPLRZUBBL-ZMOQLXSMSA-N

> <FORMULA>
C36H41NO11

> <MOLECULAR_WEIGHT>
663.72

> <EXACT_MASS>
663.267961144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
67.92138322519617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.0050610103333355

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398261752954105

> <JCHEM_POLAR_SURFACE_AREA>
153.62

> <JCHEM_REFRACTIVITY>
168.28140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.005  -1.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.788  -0.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.147   1.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.064   2.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.501   2.741   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.277   1.317   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.508  -0.140   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.187  -1.176   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.522  -1.366   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.332  -2.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.074  -1.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.714   0.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.829   1.454   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.124   2.965   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.680   3.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.326   3.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.494   4.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.965   4.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.095   5.494   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.566   5.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.907   3.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.776   2.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.305   2.946   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.265   5.370   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.764   2.416   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.421   1.742   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.840   0.252   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.432  -0.186   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.957   0.028   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.674   4.516   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.007   6.137   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.940   7.306   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.223   8.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.045   9.971   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.584   9.911   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.301   8.548   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.479   7.245   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.684   7.167   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.045   3.287   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.654   3.261   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.904   4.345   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.224   2.811   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.378   0.607   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.952   1.988   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.720   3.134   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.486   4.173   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.006   4.540   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.133  -0.148   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   48                                             
CONECT    3    2    4   43                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   13   25                                             
CONECT    7    6    8    9   43                                             
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   15                                                            
CONECT   25    6   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   31                                                            
CONECT   39    4   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    3    7   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₁NO₁₁

Average Mass

663.7200 Da

Monoisotopic Mass

663.26796 Da

IUPAC Name

(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,5S,6S,7S,8R,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H](OC(=O)C=CC2=CC=CC=C2)[C@@]2(COC(C)=O)[C@H](OC(=O)C3=CC=CN=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C

InChI Identifier

InChI=1S/C36H41NO11/c1-21-14-16-27(46-28(41)17-15-25-11-8-7-9-12-25)35(20-43-22(2)38)32(47-33(42)26-13-10-18-37-19-26)30(44-23(3)39)29-31(45-24(4)40)36(21,35)48-34(29,5)6/h7-13,15,17-19,21,27,29-32H,14,16,20H2,1-6H3/t21-,27+,29-,30-,31-,32-,35+,36-/m1/s1

InChI Key

RCYFFNPLRZUBBL-ZMOQLXSMSA-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
Tripterygium wilfordii	Plant	KNApSAcK

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
logP	4.21	ALOGPS
logP	4.01	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	153.62 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	168.28 m³·mol⁻¹	ChemAxon
Polarizability	67.92 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for Triptersinine Z7 (NP0086087)

MOL for NP0086087 (Triptersinine Z7)

3D MOL for NP0086087 (Triptersinine Z7)

3D SDF for NP0086087 (Triptersinine Z7)

3D-SDF for NP0086087 (Triptersinine Z7)

PDB for NP0086087 (Triptersinine Z7)

3D PDB for NP0086087 (Triptersinine Z7)

SMILES for NP0086087 (Triptersinine Z7)

INCHI for NP0086087 (Triptersinine Z7)

Structure for NP0086087 (Triptersinine Z7)

3D Structure for NP0086087 (Triptersinine Z7)