NP-MRD: Showing NP-Card for neo-Truxilline (NP0138845)

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Record Information

Version

2.0

Created at

2022-06-29 19:19:45 UTC

Updated at

2022-06-29 19:19:45 UTC

NP-MRD ID

NP0138845

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neo-Truxilline

Description

Based on a literature review very few articles have been published on neo-Truxilline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221192D          

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M  END

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M  END


  Mrv1652306292221192D          

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    6.5608    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    5.1589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8916    4.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1483    3.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    3.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    3.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    1.9342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0172    1.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4339    0.7674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8505    1.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0255    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9444   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -1.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   -1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    3.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4137    3.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    4.9574    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  1  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  2  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 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  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  6  0  0  0
 22 31  1  6  0  0  0
 31 32  1  0  0  0  0
 15 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 14 39  1  6  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
  7 45  1  1  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@H]2CC[C@@H](CC1OC(=O)[C@@H]1[C@H]([C@H]([C@H]1C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC1C[C@@H]3CC[C@H]([C@H]1C(=O)OC)N3C)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)30(22-13-9-6-10-14-22)34(33)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27?,28?,29-,30+,31+,32+,33-,34-/m0/s1

> <INCHI_KEY>
SYSWFFZJNZSEIZ-INQOXXOWSA-N

> <FORMULA>
C38H46N2O8

> <MOLECULAR_WEIGHT>
658.792

> <EXACT_MASS>
658.325416449

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.19653226265913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis[(1R,2R,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.9679683946666664

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.173971736706271

> <JCHEM_POLAR_SURFACE_AREA>
111.67999999999999

> <JCHEM_REFRACTIVITY>
175.8633999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis[(1R,2R,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      11.001   7.733   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.477   9.197   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.747   9.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.707  10.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.247  10.834   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.207   9.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.864   8.129   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.477   7.460   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.089   8.129   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.477   5.920   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.143   5.150   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.810   5.920   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.143   3.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.232   2.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.143   1.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.054   2.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.514   2.522   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.744   3.855   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.744   1.188   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.536   2.575   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.831   1.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.831   0.418   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.536  -0.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.496  -1.404   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.019  -1.174   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.934  -2.837   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.894  -4.041   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.602   1.188   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.062   1.188   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.143  -0.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.477  -0.877   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.477  -2.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.143  -3.187   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.810  -2.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.810  -0.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.772   2.522   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.542   3.855   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.082   3.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.852   2.522   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.082   1.188   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.542   1.188   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.068   7.168   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.839   5.646   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.502   7.731   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.731   9.254   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   13   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   25   22   32                                                  
CONECT   32   31                                                            
CONECT   33   15   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   14   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45    7   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆N₂O₈

Average Mass

658.7920 Da

Monoisotopic Mass

658.32542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

113350-54-2

SMILES

COC(=O)[C@@H]1[C@H]2CC[C@@H](CC1OC(=O)[C@@H]1[C@H]([C@H]([C@H]1C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC1C[C@@H]3CC[C@H]([C@H]1C(=O)OC)N3C)N2C

InChI Identifier

InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)30(22-13-9-6-10-14-22)34(33)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27?,28?,29-,30+,31+,32+,33-,34-/m0/s1

InChI Key

SYSWFFZJNZSEIZ-INQOXXOWSA-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

164034

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188752

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for neo-Truxilline (NP0138845)

MOL for NP0138845 (neo-Truxilline)

3D MOL for NP0138845 (neo-Truxilline)

3D SDF for NP0138845 (neo-Truxilline)

3D-SDF for NP0138845 (neo-Truxilline)

PDB for NP0138845 (neo-Truxilline)

3D PDB for NP0138845 (neo-Truxilline)

SMILES for NP0138845 (neo-Truxilline)

INCHI for NP0138845 (neo-Truxilline)

Structure for NP0138845 (neo-Truxilline)

3D Structure for NP0138845 (neo-Truxilline)