NP-MRD: Showing NP-Card for popolohuanone F (NP0035306)

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Record Information

Version

1.0

Created at

2021-06-20 18:47:18 UTC

Updated at

2021-06-30 00:06:12 UTC

NP-MRD ID

NP0035306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

popolohuanone F

Provided By

JEOL Database JEOL Logo

Description

Popolohuanone F belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. popolohuanone F is found in Dysidea sp. It was first documented in 2010 (PMID: 20230038). Based on a literature review very few articles have been published on Popolohuanone F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120473D          

103108  0  0  0  0            999 V2000
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   -4.8801   -4.9055    3.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.9312    5.1802 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202120473D          

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M  END
> <DATABASE_ID>
NP0035306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(N([H])C2=C([H])C(=O)C(=C([H])C2=O)C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])=C1C([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/C42H57NO3/c1-26-11-9-13-37-39(26,5)19-17-28(3)41(37,7)24-30-21-32(15-16-34(30)44)43-33-23-35(45)31(22-36(33)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-38(40)42/h15-16,21-23,28-29,37-38,43-44H,1-2,9-14,17-20,24-25H2,3-8H3/t28-,29-,37+,38+,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
UISGGIHVBSCFEW-FTGWSIDMSA-N

> <FORMULA>
C42H57NO3

> <MOLECULAR_WEIGHT>
623.922

> <EXACT_MASS>
623.433844699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.71731154462574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-5-[(3-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
7.84

> <JCHEM_LOGP>
10.289310105333335

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.109994947069794

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.282374430346406

> <JCHEM_PKA_STRONGEST_BASIC>
-2.715542706102874

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
192.5125

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
popolohuanone F

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 12 66  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      -5.588  -5.985   3.465  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.880  -4.906   3.843  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.170  -4.931   5.180  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.707  -4.543   5.055  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.479  -3.269   4.240  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.231  -3.189   2.880  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.748  -3.591   3.051  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.485  -2.491   3.877  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.456  -3.576   1.674  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.733  -4.354   0.591  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.329  -3.789   0.351  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.750  -4.515  -0.877  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.436  -3.832   1.646  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.014  -5.295   1.932  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.077  -3.047   1.394  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.128  -1.547   1.181  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.964  -0.670   2.182  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.994   0.790   1.990  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.902   1.545   2.955  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.157   1.329   0.599  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.194   2.711   0.528  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.012   3.596  -0.544  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.587   4.870  -0.460  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.479   5.784  -1.511  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.782   5.431  -2.663  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.695   6.313  -3.702  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.175   4.177  -2.780  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.602   3.770  -4.016  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.153   4.079  -4.107  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.351   5.615  -4.193  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.679   3.422  -5.434  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.006   3.884  -6.739  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.199   3.559  -5.611  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.015   3.551  -4.321  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.356   2.811  -3.141  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.252   1.300  -3.485  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.229   2.864  -1.858  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.549   3.116  -1.815  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.473   2.626  -0.572  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.420   3.704  -0.355  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.994   4.403  -1.646  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.918   3.432  -2.856  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.324   3.264  -1.717  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.306   0.443  -0.392  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.249  -1.019  -0.203  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.285  -1.752  -1.183  0.00  0.00           O+0
HETATM   47  H   UNK     0      -5.644  -6.872   4.090  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.146  -6.034   2.537  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.676  -4.252   5.877  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.229  -5.924   5.644  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.151  -5.382   4.628  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.288  -4.400   6.059  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.801  -2.419   4.856  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.403  -3.128   4.114  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.270  -2.118   2.638  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.056  -2.334   4.871  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.447  -1.522   3.366  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.543  -2.748   4.016  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.549  -2.538   1.324  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.488  -3.940   1.760  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.686  -5.420   0.830  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.320  -4.277  -0.334  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.457  -2.736   0.069  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.329  -4.258  -1.771  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.712  -4.247  -1.080  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.801  -5.603  -0.766  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.862  -5.933   2.188  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.513  -5.748   1.071  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.282  -5.349   2.742  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.402  -3.236   2.241  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.538  -3.500   0.553  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.820  -0.988   3.209  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.265   3.152   1.447  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.145   5.159   0.428  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.950   6.757  -1.414  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.161   7.130  -3.461  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.087   4.219  -4.874  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.458   2.688  -4.151  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.800   6.043  -5.036  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.402   5.889  -4.321  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.992   6.137  -3.303  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.443   2.353  -5.371  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.148   4.952  -6.923  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.934   3.669  -6.747  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.435   3.348  -7.594  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.443   4.478  -6.159  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.544   2.738  -6.254  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.994   3.118  -4.562  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.217   4.589  -4.027  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.710   1.097  -4.409  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.742   0.737  -2.694  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.249   0.857  -3.607  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.087   3.147  -0.871  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.144   3.297  -2.703  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.139   2.589   0.298  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.990   1.642  -0.613  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.797   4.460   0.345  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.545   3.252   0.129  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.715   5.202  -1.865  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.041   4.899  -1.452  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.303   2.583  -2.530  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.154   2.293  -1.804  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.486   0.752  -1.415  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    3    7    1                                                  
CONECT    3    4    2   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   13   55                                             
CONECT    7    2    6    9    8                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   10   59   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   10   13   12   63                                             
CONECT   12   11   64   65   66                                             
CONECT   13    6   11   15   14                                             
CONECT   14   13   67   68   69                                             
CONECT   15   16   13   70   71                                             
CONECT   16   45   17   15                                                  
CONECT   17   18   16   72                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   44   18   21                                                  
CONECT   21   22   20   73                                                  
CONECT   22   21   43   23                                                  
CONECT   23   22   24   74                                                  
CONECT   24   25   23   75                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   76                                                       
CONECT   27   25   28   43                                                  
CONECT   28   27   29   77   78                                             
CONECT   29   42   31   28   30                                             
CONECT   30   29   79   80   81                                             
CONECT   31   33   29   32   82                                             
CONECT   32   31   83   84   85                                             
CONECT   33   34   31   86   87                                             
CONECT   34   35   33   88   89                                             
CONECT   35   42   34   36   37                                             
CONECT   36   35   90   91   92                                             
CONECT   37   38   39   35                                                  
CONECT   38   37   93   94                                                  
CONECT   39   40   37   95   96                                             
CONECT   40   39   41   97   98                                             
CONECT   41   42   40   99  100                                             
CONECT   42   41   35   29  101                                             
CONECT   43   22   27  102                                                  
CONECT   44   45   20  103                                                  
CONECT   45   44   16   46                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   17                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  216    0
END

RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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   -4.8801   -4.9055    3.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1705   -4.9312    5.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -4.5430    5.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -3.2691    4.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7479   -3.5914    3.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7331   -4.3536    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3561    2.8106   -3.1409 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2522    1.2996   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    2.8637   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491    3.1165   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    2.6256   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    3.7040   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942    4.4026   -1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4016    5.8893   -4.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5438    2.7377   -6.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₇NO₃

Average Mass

623.9220 Da

Monoisotopic Mass

623.43384 Da

IUPAC Name

2-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-5-[(3-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

Traditional Name

popolohuanone F

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(N([H])C2=C([H])C(=O)C(=C([H])C2=O)C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])=C1C([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/C42H57NO3/c1-26-11-9-13-37-39(26,5)19-17-28(3)41(37,7)24-30-21-32(15-16-34(30)44)43-33-23-35(45)31(22-36(33)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-38(40)42/h15-16,21-23,28-29,37-38,43-44H,1-2,9-14,17-20,24-25H2,3-8H3/t28-,29-,37+,38+,39-,40-,41+,42+/m0/s1

InChI Key

UISGGIHVBSCFEW-FTGWSIDMSA-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
Dysidea sp.	JEOL database	Utkina, N, K., et al, J. Nat. Prod. 73, 788 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Aminophenol
P-benzoquinone
Quinone
Aniline or substituted anilines
P-aminophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Cyclic ketone
Ketone
Enamine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	7.84	ALOGPS
logP	10.29	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.51 m³·mol⁻¹	ChemAxon
Polarizability	73.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

24677031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46211198

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Utkina NK, Denisenko VA, Krasokhin VB: Sesquiterpenoid aminoquinones from the marine sponge Dysidea sp. J Nat Prod. 2010 Apr 23;73(4):788-91. doi: 10.1021/np1000285. [PubMed:20230038 ]
Utkina, N, K., et al. (2010). Utkina, N, K., et al, J. Nat. Prod. 73, 788 (2010). J. Nat. Prod..

Showing NP-Card for popolohuanone F (NP0035306)

MOL for NP0035306 (popolohuanone F)

3D MOL for NP0035306 (popolohuanone F)

3D SDF for NP0035306 (popolohuanone F)

3D-SDF for NP0035306 (popolohuanone F)

PDB for NP0035306 (popolohuanone F)

3D PDB for NP0035306 (popolohuanone F)

SMILES for NP0035306 (popolohuanone F)

INCHI for NP0035306 (popolohuanone F)

Structure for NP0035306 (popolohuanone F)

3D Structure for NP0035306 (popolohuanone F)