NP-MRD: Showing NP-Card for 7'-multijuguinone (NP0035171)

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Record Information

Version

2.0

Created at

2021-06-20 18:41:31 UTC

Updated at

2021-06-30 00:06:00 UTC

NP-MRD ID

NP0035171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7'-multijuguinone

Provided By

JEOL Database JEOL Logo

Description

7'-multijuguinone is found in Senna multijuga. 7'-multijuguinone was first documented in 2010 (Serrano, M. A. R., et al.). Based on a literature review very few articles have been published on 12-(5-hydroxy-6-methylpyridin-2-yl)dodecan-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202120413D          

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  9  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8  6  1  0  0  0  0
 17 19  2  0  0  0  0
  6  5  1  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
 21 14  2  0  0  0  0
  4  3  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  3  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035171

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO2/c1-3-4-7-11-17(20)12-9-6-5-8-10-16-13-14-18(21)15(2)19-16/h13-14,21H,3-12H2,1-2H3

> <INCHI_KEY>
PNDONWACGNWBOR-UHFFFAOYSA-N

> <FORMULA>
C18H29NO2

> <MOLECULAR_WEIGHT>
291.435

> <EXACT_MASS>
291.219829178

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
33.636467521875446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-(5-hydroxy-6-methylpyridin-2-yl)dodecan-6-one

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.681753177000001

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.060688568830598

> <JCHEM_PKA_STRONGEST_BASIC>
6.449324735184192

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
86.3433

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-multijuguinone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -0.5672   -1.8442    2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.5985    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.6557    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3829    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.4838   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    1.9118   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.4472    0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    2.6815   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    3.4597   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.6140   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.4560   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.7004   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -0.4987   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.6464   -2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -2.5955   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -3.6251   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -3.6778   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -4.7086   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -2.6922   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.6751   -3.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -1.6830   -3.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -2.5203    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.9079    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -2.2996    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.1730    3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -2.5568    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.2855    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.0959    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -1.3376    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    0.0911    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    0.5373   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.0244   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    1.9961   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    3.3698   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    4.2338   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    3.9861   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    3.2732   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    2.2221   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.8378   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    0.7647   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.3909   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    0.3732   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -0.1923   -3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.8502   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.5381   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -4.3791   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -4.6780   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.5953   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -1.8188   -4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -3.5861   -4.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 10  9  1  0
 15 16  2  0
  9  8  1  0
 16 17  1  0
  8  6  1  0
 17 19  2  0
  6  5  1  0
 14 13  1  0
  5  4  1  0
 21 14  2  0
  4  3  1  0
 13 12  1  0
 17 18  1  0
 19 20  1  0
 12 11  1  0
  6  7  2  0
 14 15  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
 15 45  1  0
 16 46  1  0
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 27  1  0
  3 28  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.567  -1.844   2.590  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.010  -1.599   2.177  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.096  -0.656   0.977  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.552  -0.383   0.587  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.665   0.484  -0.666  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.186   1.912  -0.457  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.183   2.447   0.652  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.783   2.682  -1.702  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.481   3.460  -1.515  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.264   2.614  -1.115  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.019   1.456  -2.073  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.294   0.700  -1.681  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.573  -0.499  -2.593  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.621  -1.646  -2.362  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.888  -2.595  -1.381  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.026  -3.625  -1.180  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.176  -3.678  -1.954  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.034  -4.709  -1.705  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.386  -2.692  -2.917  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.609  -2.675  -3.783  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.501  -1.683  -3.124  0.00  0.00           N+0
HETATM   22  H   UNK     0      -0.529  -2.520   3.450  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.075  -0.908   2.872  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.003  -2.300   1.775  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.558  -1.173   3.026  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.482  -2.557   1.932  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.590   0.286   1.219  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.565  -1.096   0.127  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.056  -1.338   0.393  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.077   0.091   1.425  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.711   0.537  -0.987  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.088   0.024  -1.475  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.695   1.996  -2.550  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.601   3.370  -1.940  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.626   4.234  -0.751  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.255   3.986  -2.451  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.612   3.273  -1.071  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.406   2.222  -0.101  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.119   1.838  -3.096  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.827   0.765  -2.063  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.143   1.391  -1.746  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.227   0.373  -0.636  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.524  -0.192  -3.646  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.599  -0.850  -2.426  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.787  -2.538  -0.777  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.157  -4.379  -0.420  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.775  -4.678  -2.331  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.510  -2.595  -3.166  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.593  -1.819  -4.465  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.661  -3.586  -4.387  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1   25   26                                             
CONECT    3    4    2   27   28                                             
CONECT    4    5    3   29   30                                             
CONECT    5    6    4   31   32                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6   33   34                                             
CONECT    9   10    8   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   12   10   39   40                                             
CONECT   12   13   11   41   42                                             
CONECT   13   14   12   43   44                                             
CONECT   14   13   21   15                                                  
CONECT   15   16   14   45                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   47                                                       
CONECT   19   21   17   20                                                  
CONECT   20   19   48   49   50                                             
CONECT   21   19   14                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

RDKit          3D

50 50  0  0  0  0  0  0  0  0999 V2000
   -0.5672   -1.8442    2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.5985    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -0.6557    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3829    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.4838   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    1.9118   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.4472    0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    2.6815   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    3.4597   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644    2.6140   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    1.4560   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    0.7004   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -0.4987   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.6464   -2.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -2.5955   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255   -3.6251   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -3.6778   -1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -4.7086   -1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -2.6922   -2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.6751   -3.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -1.6830   -3.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -2.5203    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.9079    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -2.2996    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -1.1730    3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -2.5568    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.2855    1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -1.0959    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -1.3376    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    0.0911    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108    0.5373   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.0244   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    1.9961   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014    3.3698   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    4.2338   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    3.9861   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    3.2732   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060    2.2221   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.8378   -3.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    0.7647   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.3909   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    0.3732   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -0.1923   -3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.8502   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.5381   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -4.3791   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -4.6780   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097   -2.5953   -3.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -1.8188   -4.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -3.5861   -4.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 10  9  1  0
 15 16  2  0
  9  8  1  0
 16 17  1  0
  8  6  1  0
 17 19  2  0
  6  5  1  0
 14 13  1  0
  5  4  1  0
 21 14  2  0
  4  3  1  0
 13 12  1  0
 17 18  1  0
 19 20  1  0
 12 11  1  0
  6  7  2  0
 14 15  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
 15 45  1  0
 16 46  1  0
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
  9 35  1  0
  9 36  1  0
  8 33  1  0
  8 34  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 27  1  0
  3 28  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Value	Source
7'-Multijuguinone	ChEMBL

Chemical Formula

C₁₈H₂₉NO₂

Average Mass

291.4350 Da

Monoisotopic Mass

291.21983 Da

IUPAC Name

12-(5-hydroxy-6-methylpyridin-2-yl)dodecan-6-one

Traditional Name

7-multijuguinone

CAS Registry Number

Not Available

SMILES

[H]OC1=C(N=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H29NO2/c1-3-4-7-11-17(20)12-9-6-5-8-10-16-13-14-18(21)15(2)19-16/h13-14,21H,3-12H2,1-2H3

InChI Key

PNDONWACGNWBOR-UHFFFAOYSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Senna multijuga	JEOL database	Serrano, M. A. R., et al, J. Nat. Prod. 73, 482 (2010)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Methylpyridine
Hydroxypyridine
Heteroaromatic compound
Ketone
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	5.48	ALOGPS
logP	4.68	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	86.34 m³·mol⁻¹	ChemAxon
Polarizability	33.64 Å³	ChemAxon
Number of Rings	1	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

24663684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45378269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Serrano, M. A. R., et al. (2010). Serrano, M. A. R., et al, J. Nat. Prod. 73, 482 (2010). J. Nat. Prod..

Showing NP-Card for 7'-multijuguinone (NP0035171)

MOL for NP0035171 (7'-multijuguinone)

3D MOL for NP0035171 (7'-multijuguinone)

3D SDF for NP0035171 (7'-multijuguinone)

3D-SDF for NP0035171 (7'-multijuguinone)

PDB for NP0035171 (7'-multijuguinone)

3D PDB for NP0035171 (7'-multijuguinone)

SMILES for NP0035171 (7'-multijuguinone)

INCHI for NP0035171 (7'-multijuguinone)

Structure for NP0035171 (7'-multijuguinone)

3D Structure for NP0035171 (7'-multijuguinone)