NP-MRD: Showing NP-Card for Triptersinine S (NP0086075)

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Record Information

Version

2.0

Created at

2022-04-29 06:27:05 UTC

Updated at

2022-04-29 06:27:05 UTC

NP-MRD ID

NP0086075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triptersinine S

Description

Triptersinine S is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-12-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208272D          

 46 50  0  0  1  0            999 V2000
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    0.0229   -0.2842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2269   -1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292208272D          

 46 50  0  0  1  0            999 V2000
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   -2.5834   -1.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   -1.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6312   -2.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -3.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -5.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -4.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -4.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -3.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398   -0.6644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8608   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    0.1161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1715    0.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0025    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -0.7378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6021   -1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397   -2.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    0.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 21 28  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 44  1  6  0  0  0
 36 45  1  1  0  0  0
 35 46  1  1  0  0  0
  2 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(=O)C1=COC=C1)[C@@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CN=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-28(38)21-10-13-40-15-21)23(29(4,5)46-32)24(43-19(3)36)26(31)45-27(37)20-8-7-12-33-14-20/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1

> <INCHI_KEY>
OSCKNOIORJYCCO-OWFKIMCMSA-N

> <FORMULA>
C32H37NO13

> <MOLECULAR_WEIGHT>
643.642

> <EXACT_MASS>
643.226490255

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.83126207057096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.4474158963333346

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754477364314269

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398258685607653

> <JCHEM_POLAR_SURFACE_AREA>
186.98999999999998

> <JCHEM_REFRACTIVITY>
152.5772

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-bis(acetyloxy)-6-[(acetyloxy)methyl]-12-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-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      -2.163   2.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.548   0.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.220   0.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.189  -1.162   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.043  -0.531   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.423  -2.035   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.836  -3.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.989  -2.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.331  -2.820   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.465  -1.778   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.824  -0.378   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.294  -0.555   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.495  -4.826   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.430  -2.591   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.938  -3.757   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.562  -4.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.292  -5.772   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.822  -2.963   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.165  -2.664   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.178  -4.371   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.703  -5.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.797  -7.042   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.396  -8.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.483  -9.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.971  -9.224   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.372  -7.737   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.285  -6.646   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.281  -7.308   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.941  -1.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.473  -2.272   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.023  -1.295   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.955   0.329   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.350   1.720   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.401   1.079   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.172   0.217   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.187   1.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.738   1.299   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.378  -0.111   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.493  -1.377   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.857  -2.722   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.425  -3.566   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.012  -3.245   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.167  -5.001   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.218   2.789   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.578   3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.149   1.253   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   46                                             
CONECT    3    2                                                            
CONECT    4    2    5   14                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    7                                                            
CONECT   14    4   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21                                                            
CONECT   29   19   30   35   39                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29    5   36   46                                             
CONECT   36   35   37   44   45                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   29   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36                                                            
CONECT   45   36                                                            
CONECT   46   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,7S,8R,9R,12R)-5,8-Bis(acetyloxy)-6-[(acetyloxy)methyl]-12-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₂H₃₇NO₁₃

Average Mass

643.6420 Da

Monoisotopic Mass

643.22649 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(=O)C1=COC=C1)[C@@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CN=C1)OC(C)=O

InChI Identifier

InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-28(38)21-10-13-40-15-21)23(29(4,5)46-32)24(43-19(3)36)26(31)45-27(37)20-8-7-12-33-14-20/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1

InChI Key

OSCKNOIORJYCCO-OWFKIMCMSA-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	2.41	ALOGPS
logP	1.45	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	186.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.58 m³·mol⁻¹	ChemAxon
Polarizability	62.83 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056212

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

163184008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Triptersinine S (NP0086075)

MOL for NP0086075 (Triptersinine S)

3D MOL for NP0086075 (Triptersinine S)

3D SDF for NP0086075 (Triptersinine S)

3D-SDF for NP0086075 (Triptersinine S)

PDB for NP0086075 (Triptersinine S)

3D PDB for NP0086075 (Triptersinine S)

SMILES for NP0086075 (Triptersinine S)

INCHI for NP0086075 (Triptersinine S)

Structure for NP0086075 (Triptersinine S)

3D Structure for NP0086075 (Triptersinine S)