NP-MRD: Showing NP-Card for Wilforsinine H (NP0086142)

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Record Information

Version

2.0

Created at

2022-04-29 06:30:21 UTC

Updated at

2022-04-29 06:30:21 UTC

NP-MRD ID

NP0086142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wilforsinine H

Description

Wilforsinine H is found in Tripterygium wilfordii .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208302D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292208302D          

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    2.4150   -0.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0458    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    2.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    2.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.7318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7894   -0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.1004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8553   -0.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    0.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   -0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398   -0.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4289   -1.7353    0.0000 O   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
    4.5249    1.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925    3.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    2.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820    1.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9500    4.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    4.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    1.7472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0605    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712    4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    4.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    3.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    1.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180   -0.9355    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  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  6  0  0  0
  2 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 25  2  0  0  0  0
 16 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  1  1  0  0  0
  6 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  4 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 42 49  2  0  0  0  0
  2 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086142

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N2O13/c1-18-14-25(48-31(42)23-10-8-12-36-15-23)28(45-20(3)39)34(17-44-19(2)38)30(47-22(5)41)27(49-32(43)24-11-9-13-37-16-24)26-29(46-21(4)40)35(18,34)50-33(26,6)7/h8-13,15-16,18,25-30H,14,17H2,1-7H3/t18-,25+,26-,27+,28+,29?,30-,34+,35-/m1/s1

> <INCHI_KEY>
NNRODJPQHKONAP-RMPYRZFPSA-N

> <FORMULA>
C35H40N2O13

> <MOLECULAR_WEIGHT>
696.706

> <EXACT_MASS>
696.253039356

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.8466151407693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6S,7S,8S,9R)-5,7,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
1.6150195173333328

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.5410783824516225

> <JCHEM_POLAR_SURFACE_AREA>
192.81

> <JCHEM_REFRACTIVITY>
166.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6S,7S,8S,9R)-5,7,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-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       0.176  -0.142   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       2.906   2.668   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  C   UNK     0       3.378   0.607   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.819   2.030   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.620   3.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.160   4.021   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.615   5.340   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.187  -1.176   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.522  -1.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.074  -1.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.714   0.187   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.063  -0.810   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.467  -1.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.912  -0.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.391   0.630   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      13.898   0.947   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.926  -0.199   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.448  -1.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.941  -1.980   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.134  -3.239   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.829   1.454   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.446   2.995   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.743   4.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.066   6.217   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.305   5.152   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.349  -2.972   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.423   2.568   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.919   2.331   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.708   3.994   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.309   5.662   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.233   3.300   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.776   4.725   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.362   6.660   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.640   8.101   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.270   8.056   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.204   3.261   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.465   3.828   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.453   5.585   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.980   5.789   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.566   7.213   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.626   8.433   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -0.100   8.229   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       0.487   6.805   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.675   2.779   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.967  -1.746   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   50                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7   26   32                                             
CONECT    7    6    8   13   14                                             
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7    2                                                       
CONECT   14    7   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   18                                                            
CONECT   26   16    6   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   14                                                            
CONECT   32    6   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    4   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   42                                                            
CONECT   50    2                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₀N₂O₁₃

Average Mass

696.7060 Da

Monoisotopic Mass

696.25304 Da

IUPAC Name

(1S,2R,4S,5R,6S,7S,8S,9R)-5,7,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl pyridine-3-carboxylate

Traditional Name

(1S,2R,4S,5R,6S,7S,8S,9R)-5,7,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H40N2O13/c1-18-14-25(48-31(42)23-10-8-12-36-15-23)28(45-20(3)39)34(17-44-19(2)38)30(47-22(5)41)27(49-32(43)24-11-9-13-37-16-24)26-29(46-21(4)40)35(18,34)50-33(26,6)7/h8-13,15-16,18,25-30H,14,17H2,1-7H3/t18-,25+,26-,27+,28+,29?,30-,34+,35-/m1/s1

InChI Key

NNRODJPQHKONAP-RMPYRZFPSA-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	3.21	ALOGPS
logP	1.62	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	192.81 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	166.89 m³·mol⁻¹	ChemAxon
Polarizability	68.85 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

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References

General References

Not Available

Showing NP-Card for Wilforsinine H (NP0086142)

MOL for NP0086142 (Wilforsinine H)

3D MOL for NP0086142 (Wilforsinine H)

3D SDF for NP0086142 (Wilforsinine H)

3D-SDF for NP0086142 (Wilforsinine H)

PDB for NP0086142 (Wilforsinine H)

3D PDB for NP0086142 (Wilforsinine H)

SMILES for NP0086142 (Wilforsinine H)

INCHI for NP0086142 (Wilforsinine H)

Structure for NP0086142 (Wilforsinine H)

3D Structure for NP0086142 (Wilforsinine H)