NP-MRD: Showing NP-Card for nakijiquinone K (NP0035161)

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Record Information

Version

2.0

Created at

2021-06-20 18:41:03 UTC

Updated at

2021-06-30 00:05:59 UTC

NP-MRD ID

NP0035161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nakijiquinone K

Provided By

JEOL Database JEOL Logo

Description

nakijiquinone K is found in family Spongiidae. nakijiquinone K was first documented in 2010 (Takahashi, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120413D          

 69 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120413D          

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M  END
> <DATABASE_ID>
NP0035161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C([H])C1=O)C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h9,13,16,18,22,27,30H,7-8,10-12,14-15H2,1-6H3/t16-,18-,22+,25+,26+/m0/s1

> <INCHI_KEY>
JCVDOCLIEFORNI-AZDFDGHFSA-N

> <FORMULA>
C26H39NO3

> <MOLECULAR_WEIGHT>
413.602

> <EXACT_MASS>
413.29299412

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.89512718785554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[(2S)-2-methylbutyl]amino}cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.680759351666668

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.311418318695537

> <JCHEM_PKA_STRONGEST_BASIC>
-4.967645627402576

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
125.24379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[(2S)-2-methylbutyl]amino}cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
 17 18  1  0
 21 22  1  1
 25 23  2  0
 28 69  1  6
 26 65  1  0
 26 66  1  0
 25 64  1  0
 27 67  1  0
 27 68  1  0
 20 56  1  0
 20 57  1  0
 19 54  1  0
 19 55  1  0
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 14 45  1  0
 14 46  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
  8 43  1  0
 12 44  1  0
  6 42  1  0
  5 40  1  0
  5 41  1  0
  3 36  1  6
  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
 22 58  1  0
 22 59  1  0
 22 60  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      -5.414   1.268   3.045  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.970   0.291   4.125  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.101  -1.188   3.713  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.713  -2.095   4.887  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.323  -1.564   2.438  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.909  -1.282   2.554  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.922  -1.407   1.590  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104  -1.839   0.339  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.990  -1.961  -0.602  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.138  -2.430  -1.726  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.350  -1.481  -0.178  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.353  -1.593  -1.125  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.577  -0.974   1.044  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.933  -0.472   1.517  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.244   1.095   1.490  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.703   1.222   1.998  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.261   1.853   2.460  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.511   1.586   3.954  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.233   3.375   2.258  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.937   3.760   0.815  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.998   3.226  -0.170  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.330   3.983   0.055  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.610   3.525  -1.638  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.924   4.829  -1.960  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.909   2.664  -2.631  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.613   1.353  -2.443  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.090   1.093  -1.012  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.084   1.659   0.015  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.528  -1.038   2.045  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.336  -0.808   3.237  0.00  0.00           O+0
HETATM   31  H   UNK     0      -5.405   2.290   3.438  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.744   1.243   2.180  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.430   1.044   2.706  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.938   0.523   4.414  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.585   0.466   5.016  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.162  -1.380   3.503  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.830  -3.150   4.619  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.356  -1.900   5.753  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.676  -1.936   5.200  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.463  -2.632   2.230  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.739  -1.019   1.583  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.539  -0.995   3.465  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.073  -2.136  -0.037  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.923  -1.990  -1.914  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.095  -0.852   2.535  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.713  -0.988   0.941  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.855   0.639   2.914  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.426   0.837   1.273  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.980   2.247   2.243  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.244   1.515   2.234  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.427   2.075   4.303  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.595   0.522   4.183  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.683   1.984   4.553  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.447   3.807   2.893  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.170   3.830   2.595  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.056   3.379   0.541  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.873   4.854   0.763  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.101   3.699  -0.669  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.748   3.839   1.049  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.188   5.066  -0.055  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.810   4.977  -3.039  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.499   5.678  -1.578  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.079   4.856  -1.522  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.632   2.901  -3.657  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.470   1.297  -3.124  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.920   0.559  -2.743  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.248   0.019  -0.891  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.079   1.543  -0.875  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.094   1.295  -0.300  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   34   35                                             
CONECT    3    5    2    4   36                                             
CONECT    4    3   37   38   39                                             
CONECT    5    6    3   40   41                                             
CONECT    6    7    5   42                                                  
CONECT    7    8   29    6                                                  
CONECT    8    9    7   43                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   13    9   12                                                  
CONECT   12   11   44                                                       
CONECT   13   14   11   29                                                  
CONECT   14   13   15   45   46                                             
CONECT   15   28   17   14   16                                             
CONECT   16   15   47   48   49                                             
CONECT   17   19   15   18   50                                             
CONECT   18   17   51   52   53                                             
CONECT   19   20   17   54   55                                             
CONECT   20   21   19   56   57                                             
CONECT   21   23   20   28   22                                             
CONECT   22   21   58   59   60                                             
CONECT   23   21   24   25                                                  
CONECT   24   23   61   62   63                                             
CONECT   25   26   23   64                                                  
CONECT   26   25   27   65   66                                             
CONECT   27   28   26   67   68                                             
CONECT   28   27   15   21   69                                             
CONECT   29   13    7   30                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
   -5.4138    1.2681    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    0.2914    4.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3231   -1.5640    2.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1037   -1.8385    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -1.9609   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384   -2.4298   -1.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.4814   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.5930   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.9736    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -0.4722    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    1.0953    1.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7034    1.2216    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    1.8534    2.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5109    1.5863    3.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9240    4.8289   -1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4696    1.2974   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    0.5585   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.0189   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789    1.5429   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.2947   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
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 22 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₉NO₃

Average Mass

413.6020 Da

Monoisotopic Mass

413.29299 Da

IUPAC Name

3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[(2S)-2-methylbutyl]amino}cyclohexa-2,5-diene-1,4-dione

Traditional Name

3-{[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[(2S)-2-methylbutyl]amino}cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C([H])C1=O)C([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C(=C([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H39NO3/c1-7-16(2)15-27-20-13-21(28)24(30)19(23(20)29)14-26(6)18(4)11-12-25(5)17(3)9-8-10-22(25)26/h9,13,16,18,22,27,30H,7-8,10-12,14-15H2,1-6H3/t16-,18-,22+,25+,26+/m0/s1

InChI Key

JCVDOCLIEFORNI-AZDFDGHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
family Spongiidae	JEOL database	Takahashi, Y., et al, J. Nat. Prod. 73, 467 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.4	ALOGPS
logP	5.68	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	6.31	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.24 m³·mol⁻¹	ChemAxon
Polarizability	47.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Takahashi, Y., et al. (2010). Takahashi, Y., et al, J. Nat. Prod. 73, 467 (2010). J. Nat. Prod..

Showing NP-Card for nakijiquinone K (NP0035161)

MOL for NP0035161 (nakijiquinone K)

3D MOL for NP0035161 (nakijiquinone K)

3D SDF for NP0035161 (nakijiquinone K)

3D-SDF for NP0035161 (nakijiquinone K)

PDB for NP0035161 (nakijiquinone K)

3D PDB for NP0035161 (nakijiquinone K)

SMILES for NP0035161 (nakijiquinone K)

INCHI for NP0035161 (nakijiquinone K)

Structure for NP0035161 (nakijiquinone K)

3D Structure for NP0035161 (nakijiquinone K)