NP-MRD: Showing NP-Card for (-)-flavipucine (NP0040969)

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Record Information

Version

2.0

Created at

2021-06-20 22:59:48 UTC

Updated at

2021-06-30 00:15:12 UTC

NP-MRD ID

NP0040969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-flavipucine

Provided By

JEOL Database JEOL Logo

Description

CHEMBL62236 belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. (-)-flavipucine is found in Aspergillus flavipes and Salsola oppositifolia. (-)-flavipucine was first documented in 2011 (Loesgen, S., et al.). Based on a literature review very few articles have been published on CHEMBL62236.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100593D          

 32 33  0  0  0  0            999 V2000
   -0.2671    6.0688    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.7396    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    4.6294    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    3.3067    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.2174    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.1275    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8711    0.9489    2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.9148    0.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4366    0.0084   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.3420   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -1.3214    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1513   -2.1717   -0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0808   -3.6115    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -1.6001   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    2.3292    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    1.3985    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    3.6332    1.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    6.2089    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    6.9014    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    6.1292    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    5.4853    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.9949    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.8596    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.1424    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.1923   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -4.0556    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -4.2335   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
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  1 20  1  0  0  0  0
M  END

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.2671    6.0688    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0
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M  END


  Mrv1652306212100593D          

 32 33  0  0  0  0            999 V2000
   -0.2671    6.0688    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.7396    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    4.6294    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    3.3067    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.2174    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.1275    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8711    0.9489    2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.9148    0.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4366    0.0084   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.3420   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -1.3214    0.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1513   -2.1717   -0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0808   -3.6115    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=C([H])C(=O)[C@@]2(O[C@@]2([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO4/c1-6(2)4-8(14)10-12(17-10)9(15)5-7(3)13-11(12)16/h5-6,10H,4H2,1-3H3,(H,13,16)/t10-,12-/m0/s1

> <INCHI_KEY>
DWCXXICTUDDKTB-JQWIXIFHSA-N

> <FORMULA>
C12H15NO4

> <MOLECULAR_WEIGHT>
237.255

> <EXACT_MASS>
237.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.042831831715084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-6-methyl-2-(3-methylbutanoyl)-1-oxa-5-azaspiro[2.5]oct-6-ene-4,8-dione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.9258293313333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.143682768936856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.551468067903201

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391574032496027

> <JCHEM_POLAR_SURFACE_AREA>
75.77

> <JCHEM_REFRACTIVITY>
60.6836

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-6-methyl-2-(3-methylbutanoyl)-1-oxa-5-azaspiro[2.5]oct-6-ene-4,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.2671    6.0688    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3999    3.3067    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.2174    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8711    0.9489    2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3678    3.7431    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
  6  8  1  0
 15 16  2  0
  3  2  2  0
  6  7  1  1
  8  7  1  0
  8  9  1  0
  8 22  1  1
  3  4  1  0
  2  1  1  0
  3 21  1  0
 17 32  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  6
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.267   6.069   1.435  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.429   4.740   1.483  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.747   4.629   1.688  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.400   3.307   1.729  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.607   3.217   1.931  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.534   2.127   1.473  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.871   0.949   2.247  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.209   0.915   0.855  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.437   0.008  -0.021  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.248   0.342  -1.184  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.022  -1.321   0.579  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.151  -2.172  -0.359  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.081  -3.611   0.155  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.263  -1.600  -0.484  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.066   2.329   1.329  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.729   1.399   1.238  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.366   3.633   1.318  0.00  0.00           N+0
HETATM   18  H   UNK     0      -0.755   6.209   0.465  0.00  0.00           H+0
HETATM   19  H   UNK     0       0.429   6.901   1.582  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.029   6.129   2.219  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.396   5.485   1.833  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.259   0.995   0.597  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.949  -1.860   0.812  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.492  -1.142   1.521  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.603  -2.192  -1.358  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.081  -4.056   0.206  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.525  -4.234  -0.513  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.362  -3.656   1.155  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.874  -2.221  -1.148  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.250  -0.589  -0.900  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.763  -1.558   0.490  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.368   3.743   1.191  0.00  0.00           H+0
CONECT    1    2   18   19   20                                             
CONECT    2   17    3    1                                                  
CONECT    3    2    4   21                                                  
CONECT    4    6    5    3                                                  
CONECT    5    4                                                            
CONECT    6   15    4    8    7                                             
CONECT    7    6    8                                                       
CONECT    8    6    7    9   22                                             
CONECT    9   11   10    8                                                  
CONECT   10    9                                                            
CONECT   11    9   12   23   24                                             
CONECT   12   11   13   14   25                                             
CONECT   13   12   26   27   28                                             
CONECT   14   12   29   30   31                                             
CONECT   15   17    6   16                                                  
CONECT   16   15                                                            
CONECT   17    2   15   32                                                  
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    3                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
CONECT   31   14                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

RDKit          3D

32 33  0  0  0  0  0  0  0  0999 V2000
   -0.2671    6.0688    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.7396    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    4.6294    1.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    3.3067    1.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    3.2174    1.9312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    2.1275    1.4732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8711    0.9489    2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.9148    0.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4366    0.0084   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    0.3420   -1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -1.3214    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -2.1717   -0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0808   -3.6115    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -1.6001   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    2.3292    1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    1.3985    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    3.6332    1.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    6.2089    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    6.9014    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    6.1292    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    5.4853    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    0.9949    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -1.8596    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.1424    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.1923   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -4.0556    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -4.2335   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624   -3.6559    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -2.2212   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.5885   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.5581    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678    3.7431    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  2 17  1  0
 11 12  1  0
 17 15  1  0
 12 13  1  0
 15  6  1  0
 12 14  1  0
  6  4  1  0
  9 10  2  0
  4  5  2  0
  6  8  1  0
 15 16  2  0
  3  2  2  0
  6  7  1  1
  8  7  1  0
  8  9  1  0
  8 22  1  1
  3  4  1  0
  2  1  1  0
  3 21  1  0
 17 32  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  6
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₂H₁₅NO₄

Average Mass

237.2550 Da

Monoisotopic Mass

237.10011 Da

IUPAC Name

(2R,3R)-6-methyl-2-(3-methylbutanoyl)-1-oxa-5-azaspiro[2.5]oct-6-ene-4,8-dione

Traditional Name

(2R,3R)-6-methyl-2-(3-methylbutanoyl)-1-oxa-5-azaspiro[2.5]oct-6-ene-4,8-dione

CAS Registry Number

Not Available

SMILES

[H]N1C(=C([H])C(=O)[C@@]2(O[C@@]2([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C12H15NO4/c1-6(2)4-8(14)10-12(17-10)9(15)5-7(3)13-11(12)16/h5-6,10H,4H2,1-3H3,(H,13,16)/t10-,12-/m0/s1

InChI Key

DWCXXICTUDDKTB-JQWIXIFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aspergillus flavipes	LOTUS Database	35616633
Salsola oppositifolia	JEOL database	Loesgen, S., et al, Eur. J. Org. Chem. 2011, 5156.

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Tetrahydropyridines

Alternative Parents

Substituents

Tetrahydropyridine
Vinylogous amide
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
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	1.14	ALOGPS
logP	0.93	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.68 m³·mol⁻¹	ChemAxon
Polarizability	24.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8619579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10444160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Loesgen, S., et al. (2011). Loesgen, S., et al, Eur. J. Org. Chem. 2011, 5156.. Eur. J. Org. Chem..

Showing NP-Card for (-)-flavipucine (NP0040969)

MOL for NP0040969 ((-)-flavipucine)

3D MOL for NP0040969 ((-)-flavipucine)

3D SDF for NP0040969 ((-)-flavipucine)

3D-SDF for NP0040969 ((-)-flavipucine)

PDB for NP0040969 ((-)-flavipucine)

3D PDB for NP0040969 ((-)-flavipucine)

SMILES for NP0040969 ((-)-flavipucine)

INCHI for NP0040969 ((-)-flavipucine)

Structure for NP0040969 ((-)-flavipucine)

3D Structure for NP0040969 ((-)-flavipucine)