NP-MRD: Showing NP-Card for (2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal (NP0268811)

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Record Information

Version

2.0

Created at

2022-09-08 14:03:16 UTC

Updated at

2022-09-08 14:03:16 UTC

NP-MRD ID

NP0268811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal

Description

Secojuliprosopinal belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. (2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal is found in Prosopis juliflora. (2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal was first documented in 2004 (PMID: 15003422). Based on a literature review very few articles have been published on Secojuliprosopinal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216032D          

 41 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  0
 29 91  1  0
 30 92  1  6
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  6
 34 98  1  0
 35 99  1  6
 36100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 18 71  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  1
 41109  1  0
M  END


  Mrv1652309082216032D          

 41 42  0  0  1  0            999 V2000
  -15.0039   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  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
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0268811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1N[C@H](CCCCCCCCCCC\C=C(/CCCCCCCCCC[C@@H]2CC[C@H](O)[C@H](C)N2)C=O)CC[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3/b32-21+/t30-,31-,33+,34+,35-,36-/m0/s1

> <INCHI_KEY>
VQQFMYFBGVBDNZ-IFUGEFGDSA-N

> <FORMULA>
C36H68N2O3

> <MOLECULAR_WEIGHT>
576.951

> <EXACT_MASS>
576.522994058

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01408806942345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal

> <JCHEM_LOGP>
8.774107688666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.911331498092238

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.30929636646739

> <JCHEM_PKA_STRONGEST_BASIC>
10.368000699195903

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
174.92419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -28.007 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -26.674 -12.320   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -25.340 -11.550   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -28.007 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38    4   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    2   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₈N₂O₃

Average Mass

576.9510 Da

Monoisotopic Mass

576.52299 Da

IUPAC Name

(2E)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal

Traditional Name

(2E)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal

CAS Registry Number

Not Available

SMILES

C[C@@H]1N[C@H](CCCCCCCCCCC\C=C(/CCCCCCCCCC[C@@H]2CC[C@H](O)[C@H](C)N2)C=O)CC[C@@H]1O

InChI Identifier

InChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3/b32-21+/t30-,31-,33+,34+,35-,36-/m0/s1

InChI Key

VQQFMYFBGVBDNZ-IFUGEFGDSA-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
Prosopis juliflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Piperidine
Alpha,beta-unsaturated aldehyde
Enal
1,2-aminoalcohol
Secondary alcohol
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
Organic oxygen compound
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	8.77	ChemAxon
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	81.59 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	174.92 m³·mol⁻¹	ChemAxon
Polarizability	74.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

101727370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakano H, Nakajima E, Hiradate S, Fujii Y, Yamada K, Shigemori H, Hasegawa K: Growth inhibitory alkaloids from mesquite (Prosopis juliflora (Sw.) DC.) leaves. Phytochemistry. 2004 Mar;65(5):587-91. doi: 10.1016/j.phytochem.2004.01.006. [PubMed:15003422 ]
LOTUS database [Link]

Showing NP-Card for (2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal (NP0268811)

MOL for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

3D MOL for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

3D SDF for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

3D-SDF for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

PDB for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

3D PDB for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

SMILES for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

INCHI for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

Structure for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)

3D Structure for NP0268811 ((2e)-14-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]-2-{10-[(2r,5s,6s)-5-hydroxy-6-methylpiperidin-2-yl]decyl}tetradec-2-enal)