NP-MRD: Showing NP-Card for 8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (NP0165109)

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Record Information

Version

2.0

Created at

2022-09-03 00:08:19 UTC

Updated at

2022-09-03 00:08:19 UTC

NP-MRD ID

NP0165109

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Description

8-Methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]Octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is found in Erythroxylum pervillei. 8-Methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]Octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151520032D          

 43 46  0  0  0  0            999 V2000
    3.6130    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    5.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0255    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    2.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.0653    0.0000 C   0  0  0  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
    4.8505    1.3508    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
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    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  0  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
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    0.2374   -0.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004151520032D          

 43 46  0  0  0  0            999 V2000
    3.6130    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1758   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -1.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -1.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -1.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322   -1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -2.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -3.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    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
    2.7880    3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    4.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    5.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    5.6376    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  4  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  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 21 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 11 34  1  0  0  0  0
 33 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165109

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2CC3CC(CC2N3C)OC(=O)C=CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO10/c1-33-21-16-22(42-29(34)10-8-19-12-25(36-2)31(40-6)26(13-19)37-3)18-23(33)24(17-21)43-30(35)11-9-20-14-27(38-4)32(41-7)28(15-20)39-5/h8-15,21-24H,16-18H2,1-7H3

> <INCHI_KEY>
QRMASVGVVOOIOZ-UHFFFAOYSA-N

> <FORMULA>
C32H39NO10

> <MOLECULAR_WEIGHT>
597.661

> <EXACT_MASS>
597.25739646

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.81903182202451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.007616894

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.266072105993155

> <JCHEM_POLAR_SURFACE_AREA>
111.22000000000001

> <JCHEM_REFRACTIVITY>
159.82629999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       6.744  11.857   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.514  10.524   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.744   9.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.514   7.856   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.744   6.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.514   5.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.744   3.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.514   2.522   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.054   2.522   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.744   1.188   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.204   1.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.536   2.575   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.035   2.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.831   1.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.831   0.418   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.443  -0.250   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.328  -1.786   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.059  -2.454   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.600  -2.654   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.988  -1.985   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.260  -2.853   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.648  -2.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.920  -3.052   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.308  -2.384   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.580  -3.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.805  -4.588   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.078  -5.455   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.963  -6.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.418  -5.256   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.303  -6.792   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.915  -7.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.145  -4.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.035  -0.542   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.536  -0.200   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.602   1.188   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.062   1.188   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.204   6.523   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.434   7.856   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.894   7.856   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.124   9.190   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.204   9.190   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.434  10.524   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.894  10.524   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   21                                                       
CONECT   33   15   34   35                                                  
CONECT   34   33   11                                                       
CONECT   35   33   13   36                                                  
CONECT   36   35                                                            
CONECT   37    5   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38    3   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
8-Methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₂H₃₉NO₁₀

Average Mass

597.6610 Da

Monoisotopic Mass

597.25740 Da

IUPAC Name

8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Traditional Name

8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2CC3CC(CC2N3C)OC(=O)C=CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C32H39NO10/c1-33-21-16-22(42-29(34)10-8-19-12-25(36-2)31(40-6)26(13-19)37-3)18-23(33)24(17-21)43-30(35)11-9-20-14-27(38-4)32(41-7)28(15-20)39-5/h8-15,21-24H,16-18H2,1-7H3

InChI Key

QRMASVGVVOOIOZ-UHFFFAOYSA-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

Species Name	Source	Reference
Erythroxylum pervillei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
Steroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Carboxylic acid
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.77	ALOGPS
logP	4.01	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	159.83 m³·mol⁻¹	ChemAxon
Polarizability	64.82 Å³	ChemAxon
Number of Rings	4	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

Not Available

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

73114073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (NP0165109)

MOL for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D MOL for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D SDF for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

PDB for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D PDB for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

SMILES for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

INCHI for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

Structure for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)

3D Structure for NP0165109 (8-methyl-6-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate)