NP-MRD: Showing NP-Card for nakijiquinone L (NP0035162)

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Record Information

Version

2.0

Created at

2021-06-20 18:41:08 UTC

Updated at

2021-06-30 00:05:59 UTC

NP-MRD ID

NP0035162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nakijiquinone L

Provided By

JEOL Database JEOL Logo

Description

nakijiquinone L is found in family Spongiidae. nakijiquinone L 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          

 69 71  0  0  0  0            999 V2000
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    1.9296    0.2022    0.8669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3360    1.6890    0.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8608    1.9660    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.6181    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6152    0.8220    3.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9936    0.5713    4.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.2870    2.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5678   -4.2060   -3.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -4.2019   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035162

> <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])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[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/h13,16,18,22,27,30H,3,7-12,14-15H2,1-2,4-6H3/t16-,18-,22+,25+,26+/m0/s1

> <INCHI_KEY>
OQBIQYAAYLIDNT-AZDFDGHFSA-N

> <FORMULA>
C26H39NO3

> <MOLECULAR_WEIGHT>
413.602

> <EXACT_MASS>
413.29299412

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.18767951307298

> <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-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[(2S)-2-methylbutyl]amino}cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.738693022

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.311418332492341

> <JCHEM_PKA_STRONGEST_BASIC>
-4.967645621367855

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
124.17129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-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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 13 15  1  6
 22 23  1  0
 23 24  1  0
  2  1  2  3
 24 25  1  0
  4  3  1  0
 25 27  1  0
 13 14  1  0
 27 28  1  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
  7  8  1  6
  3  2  1  0
  6 39  1  6
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  5 37  1  0
  5 38  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  1
 15 54  1  0
 15 55  1  0
  1 31  1  0
  1 32  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 21 57  1  0
 18 56  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  6
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
  8 40  1  0
  8 41  1  0
  8 42  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       1.014   3.005  -1.250  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.823   1.987  -0.906  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.292   1.020  -1.978  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.018  -0.429  -1.592  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.531  -0.761  -0.190  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.930   0.202   0.867  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.336   1.689   0.530  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.861   1.966   0.504  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.698   2.618   1.589  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.071   2.242   3.015  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.615   0.822   3.372  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.994   0.571   4.842  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.114  -0.287   2.368  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.594  -0.649   2.660  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.296  -1.636   2.622  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.217  -1.627   2.453  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.083  -1.418   3.458  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.658  -1.183   4.755  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.552  -1.414   3.251  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.299  -1.230   4.208  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.066  -1.605   1.895  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.256  -1.886   0.870  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.654  -2.106  -0.438  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.986  -2.040  -1.001  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.978  -2.440  -2.490  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.669  -3.933  -2.651  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.334  -2.069  -3.125  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.389  -2.295  -4.629  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.771  -2.012   1.122  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.052  -2.442   0.221  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.695   3.148  -2.279  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.646   3.735  -0.538  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.804   1.224  -2.939  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.365   1.161  -2.150  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.939  -0.620  -1.640  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.489  -1.097  -2.322  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.285  -1.802   0.025  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.625  -0.714  -0.188  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.841   0.181   0.708  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.329   1.906   1.486  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.059   2.982   0.138  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.414   1.285  -0.149  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.999   3.660   1.416  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.603   2.590   1.506  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.584   2.956   3.692  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.145   2.361   3.187  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.520   0.848   3.322  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.063   0.731   5.016  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.750  -0.440   5.174  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.454   1.266   5.495  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.702  -1.123   3.643  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.990  -1.369   1.938  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.248   0.223   2.662  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.714  -2.435   1.997  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.517  -1.988   3.638  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.479  -1.067   5.282  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.139  -1.523   1.780  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.873  -2.333  -1.061  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.356  -1.014  -0.896  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.664  -2.697  -0.442  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.190  -1.872  -3.002  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.568  -4.206  -3.705  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.728  -4.202  -2.162  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.463  -4.550  -2.215  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.539  -1.008  -2.936  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.141  -2.636  -2.646  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.566  -1.780  -5.135  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.340  -3.359  -4.879  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.330  -1.906  -5.032  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    7    1    3                                                  
CONECT    3    4    2   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    6    4   37   38                                             
CONECT    6    5   13    7   39                                             
CONECT    7    2    9    6    8                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   10   43   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   13   12   47                                             
CONECT   12   11   48   49   50                                             
CONECT   13    6   11   15   14                                             
CONECT   14   13   51   52   53                                             
CONECT   15   16   13   54   55                                             
CONECT   16   15   17   29                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   56                                                       
CONECT   19   17   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   57                                                  
CONECT   22   21   29   23                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   59   60                                             
CONECT   25   24   27   26   61                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   28   65   66                                             
CONECT   28   27   67   68   69                                             
CONECT   29   16   22   30                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
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
    1.0141    3.0053   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    1.9869   -0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    1.0200   -1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -0.4285   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -0.7609   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296    0.2022    0.8669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3360    1.6890    0.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8608    1.9660    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    2.6181    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    2.2422    3.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    0.8220    3.3720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9936    0.5713    4.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -0.2870    2.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5938   -0.6489    2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -1.6359    2.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -1.6272    2.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.4184    3.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.1825    4.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.4140    3.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -1.2303    4.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.6053    1.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.8858    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.1063   -0.4384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -2.0404   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -2.4398   -2.4898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6694   -3.9333   -2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -2.0689   -3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -2.2951   -4.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -2.0119    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9390   -0.6200   -1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2848   -1.8023    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -0.7144   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    0.1810    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    1.9057    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    2.9819    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136    1.2853   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    3.6598    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034    2.5899    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.9561    3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    2.3614    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    0.8476    3.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    0.7305    5.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -0.4395    5.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    1.2664    5.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017   -1.1225    3.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -1.3692    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    0.2225    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142   -2.4351    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -1.9881    3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -1.0666    5.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -1.5230    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -2.3328   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -1.0138   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -2.6966   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -1.8718   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678   -4.2060   -3.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -4.2019   -2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627   -4.5499   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -1.0078   -2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414   -2.6363   -2.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -1.7799   -5.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400   -3.3588   -4.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3301   -1.9064   -5.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
  2  7  1  0
  6  5  1  0
  6 13  1  0
  7  9  1  0
  9 10  1  0
 16 29  1  0
 17 19  1  0
 19 21  1  0
 21 22  2  0
 22 29  1  0
 10 11  1  0
 29 30  2  0
 11 13  1  0
 19 20  2  0
  6  7  1  0
 17 18  1  0
 13 15  1  6
 22 23  1  0
 23 24  1  0
  2  1  2  3
 24 25  1  0
  4  3  1  0
 25 27  1  0
 13 14  1  0
 27 28  1  0
  4  5  1  0
 25 26  1  0
 11 12  1  0
  7  8  1  6
  3  2  1  0
  6 39  1  6
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  5 37  1  0
  5 38  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  1
 15 54  1  0
 15 55  1  0
  1 31  1  0
  1 32  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 21 57  1  0
 18 56  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  6
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

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-trimethyl-5-methylidene-decahydronaphthalen-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-trimethyl-5-methylidene-hexahydro-2H-naphthalen-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])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[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/h13,16,18,22,27,30H,3,7-12,14-15H2,1-2,4-6H3/t16-,18-,22+,25+,26+/m0/s1

InChI Key

OQBIQYAAYLIDNT-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

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
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	5.05	ALOGPS
logP	5.74	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	124.17 m³·mol⁻¹	ChemAxon
Polarizability	48.19 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 L (NP0035162)

MOL for NP0035162 (nakijiquinone L)

3D MOL for NP0035162 (nakijiquinone L)

3D SDF for NP0035162 (nakijiquinone L)

3D-SDF for NP0035162 (nakijiquinone L)

PDB for NP0035162 (nakijiquinone L)

3D PDB for NP0035162 (nakijiquinone L)

SMILES for NP0035162 (nakijiquinone L)

INCHI for NP0035162 (nakijiquinone L)

Structure for NP0035162 (nakijiquinone L)

3D Structure for NP0035162 (nakijiquinone L)