NP-MRD: Showing NP-Card for Fukanedone E (NP0028015)

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Record Information

Version

2.0

Created at

2021-06-19 20:01:10 UTC

Updated at

2021-06-29 23:54:32 UTC

NP-MRD ID

NP0028015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fukanedone E

Provided By

JEOL Database JEOL Logo

Description

Fukanedone E is found in Ferula fukanensis. Fukanedone E was first documented in 2005 (PMID: 15787437). Based on a literature review very few articles have been published on FUKANEDONE E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122013D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122013D          

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    3.5695    2.1801   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    1.5059    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0352   -2.7714    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -2.1157    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -1.2175   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.1531   -4.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
 12 13  1  0  0  0  0
 18 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20 21  1  0  0  0  0
 13 27  1  0  0  0  0
 29 30  1  0  0  0  0
  5  6  2  0  0  0  0
  3  2  1  0  0  0  0
 27  9  1  0  0  0  0
 10 11  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  2  0  0  0  0
 29 31  2  0  0  0  0
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 13 14  1  1  0  0  0
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  2  1  1  0  0  0  0
 21 26  1  0  0  0  0
 13 15  1  0  0  0  0
 31  3  1  0  0  0  0
 15 16  1  0  0  0  0
 26 25  1  0  0  0  0
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 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)[C@@]1([H])C(=O)O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C2=C([H])C(=C([H])O2)C([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O6/c1-15(11-19-12-16(2)14-30-19)7-6-10-25(4)17(3)22(24(28)31-25)23(27)20-9-8-18(29-5)13-21(20)26/h7-9,12-14,17,22,26H,6,10-11H2,1-5H3/b15-7+/t17-,22+,25-/m1/s1

> <INCHI_KEY>
LHLJDPNWUZLDDY-YFWWFAMISA-N

> <FORMULA>
C25H30O6

> <MOLECULAR_WEIGHT>
426.509

> <EXACT_MASS>
426.204238686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.96527402221452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyl-5-[(3E)-4-[(4-methylfuran-2-yl)methyl]pent-3-en-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.62315838

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.079454670218622

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.966784022110353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.797735221592103

> <JCHEM_POLAR_SURFACE_AREA>
85.97000000000001

> <JCHEM_REFRACTIVITY>
118.39730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyl-5-[(3E)-4-[(4-methylfuran-2-yl)methyl]pent-3-en-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 27  9  1  0
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 27 28  1  0
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  2  1  1  0
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 31  3  1  0
 15 16  1  0
 26 25  1  0
 25 23  2  0
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 22 21  2  0
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  9 37  1  1
 27 56  1  6
 31 61  1  0
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 25 55  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.827   1.142  -4.258  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.441   1.548  -2.950  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.247   1.070  -2.486  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.901   1.509  -1.207  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.703   1.106  -0.604  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.833   0.238  -1.275  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.437  -0.254  -0.651  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.188  -0.954  -1.335  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.751   0.078   0.792  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.413   1.413   0.952  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.177   2.415   0.297  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.323   1.369   1.970  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.350   0.056   2.556  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.810  -0.286   2.868  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.483   0.018   3.842  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.761   1.100   4.896  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.271   2.467   4.508  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.020   2.954   4.638  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.144   2.181   5.201  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.305   4.383   4.233  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.095   4.530   2.979  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.742   4.714   1.660  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.952   4.832   0.923  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.087   5.067  -0.534  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.961   4.698   1.853  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.453   4.514   3.098  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.808  -0.832   1.422  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.270  -2.196   1.835  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.189  -0.195  -2.564  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.413  -1.041  -3.314  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.383   0.216  -3.165  0.00  0.00           C+0
HETATM   32  H   UNK     0       4.964   0.057  -4.310  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.791   1.610  -4.481  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.108   1.488  -5.008  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.570   2.180  -0.672  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.484   1.506   0.382  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.165   0.050   1.390  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.257   0.450   3.545  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.421  -0.259   1.959  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.905  -1.279   3.318  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.421   0.082   3.577  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.616  -0.959   4.325  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.831   1.157   5.124  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.289   0.802   5.840  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.038   3.112   4.076  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.875   1.172   5.524  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.558   2.702   6.071  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.933   2.078   4.450  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.624   4.958   4.118  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.839   4.871   5.059  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.269   4.766   1.275  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.095   4.823  -0.883  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.375   4.451  -1.093  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.890   6.118  -0.768  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.040   4.717   1.791  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.614  -1.001   0.693  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.973  -2.773   0.953  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.035  -2.771   2.366  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.391  -2.116   2.481  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.416  -1.218  -2.813  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.603  -0.153  -4.161  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   31                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5   29    7                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7                                                            
CONECT    9   27   10    7   37                                             
CONECT   10   11    9   12                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   12   27   14   15                                             
CONECT   14   13   38   39   40                                             
CONECT   15   13   16   41   42                                             
CONECT   16   17   15   43   44                                             
CONECT   17   16   18   45                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   46   47   48                                             
CONECT   20   18   21   49   50                                             
CONECT   21   20   26   22                                                  
CONECT   22   23   21   51                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   52   53   54                                             
CONECT   25   26   23   55                                                  
CONECT   26   21   25                                                       
CONECT   27   13    9   28   56                                             
CONECT   28   27   57   58   59                                             
CONECT   29   30    6   31                                                  
CONECT   30   29   60                                                       
CONECT   31   29    3   61                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    9                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    4.8272    1.1422   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    1.5477   -2.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    1.0701   -2.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9008    1.5086   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    1.1057   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.2381   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.2538   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -0.9538   -1.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.0777    0.7920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4125    1.4126    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    2.4146    0.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228    1.3685    1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499    0.0564    2.5563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8098   -0.2860    2.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    0.0182    3.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.0998    4.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    2.4670    4.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.9539    4.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.1811    5.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046    4.3826    4.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    4.5301    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    4.7140    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    4.8323    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    5.0670   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    4.6976    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    4.5136    3.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.8316    1.4216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2705   -2.1963    1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.1946   -2.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0412   -3.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.2155   -3.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    0.0569   -4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    1.6099   -4.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076    1.4879   -5.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695    2.1801   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    1.5059    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    0.0497    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    0.4495    3.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213   -0.2588    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.2792    3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4208    0.0823    3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.9588    4.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    1.1572    5.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    0.8015    5.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376    3.1125    4.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747    1.1724    5.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.7020    6.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    2.0780    4.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    4.9577    4.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    4.8711    5.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    4.7662    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    4.8233   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    4.4513   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    6.1180   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    4.7170    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -1.0006    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -2.7732    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -2.7714    2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -2.1157    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -1.2175   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.1531   -4.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 12 13  1  0
 18 20  1  0
  4  5  1  0
 20 21  1  0
 13 27  1  0
 29 30  1  0
  5  6  2  0
  3  2  1  0
 27  9  1  0
 10 11  2  0
  6 29  1  0
  7  8  2  0
 29 31  2  0
 18 19  1  0
  9 10  1  0
 13 14  1  1
  6  7  1  0
 27 28  1  0
  9  7  1  0
  2  1  1  0
 21 26  1  0
 13 15  1  0
 31  3  1  0
 15 16  1  0
 26 25  1  0
 25 23  2  0
 23 22  1  0
 22 21  2  0
 10 12  1  0
 23 24  1  0
  9 37  1  1
 27 56  1  6
 31 61  1  0
  4 35  1  0
  5 36  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 20 49  1  0
 20 50  1  0
 30 60  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 25 55  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₆

Average Mass

426.5090 Da

Monoisotopic Mass

426.20424 Da

IUPAC Name

(3S,4R,5R)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyl-5-[(3E)-4-[(4-methylfuran-2-yl)methyl]pent-3-en-1-yl]oxolan-2-one

Traditional Name

(3S,4R,5R)-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyl-5-[(3E)-4-[(4-methylfuran-2-yl)methyl]pent-3-en-1-yl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C([H])=C1C(=O)[C@@]1([H])C(=O)O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C2=C([H])C(=C([H])O2)C([H])([H])[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H30O6/c1-15(11-19-12-16(2)14-30-19)7-6-10-25(4)17(3)22(24(28)31-25)23(27)20-9-8-18(29-5)13-21(20)26/h7-9,12-14,17,22,26H,6,10-11H2,1-5H3/b15-7+/t17-,22+,25-/m1/s1

InChI Key

LHLJDPNWUZLDDY-YFWWFAMISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

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
Ferula fukanensis	JEOL database	Motai, T., et al, J. Nat. Prod. 68, 365 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Gamma butyrolactone
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Furan
Heteroaromatic compound
Oxolane
Vinylogous acid
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
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	ALOGPS
logP	5.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.97	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	118.4 m³·mol⁻¹	ChemAxon
Polarizability	45.97 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10216993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21593959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Motai T, Kitanaka S: Sesquiterpene phenylpropanoids from Ferula fukanensis and their nitric oxide production inhibitory effects. J Nat Prod. 2005 Mar;68(3):365-8. doi: 10.1021/np040215c. [PubMed:15787437 ]
Motai, T., et al. (2005). Motai, T., et al, J. Nat. Prod. 68, 365 (2005). J. Nat. Prod..

Showing NP-Card for Fukanedone E (NP0028015)

MOL for NP0028015 (Fukanedone E)

3D MOL for NP0028015 (Fukanedone E)

3D SDF for NP0028015 (Fukanedone E)

3D-SDF for NP0028015 (Fukanedone E)

PDB for NP0028015 (Fukanedone E)

3D PDB for NP0028015 (Fukanedone E)

SMILES for NP0028015 (Fukanedone E)

INCHI for NP0028015 (Fukanedone E)

Structure for NP0028015 (Fukanedone E)

3D Structure for NP0028015 (Fukanedone E)