NP-MRD: Showing NP-Card for Fukanedone D (NP0028014)

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Record Information

Version

2.0

Created at

2021-06-19 20:01:07 UTC

Updated at

2021-06-29 23:54:31 UTC

NP-MRD ID

NP0028014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fukanedone D

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122013D          

 60 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122013D          

 60 61  0  0  0  0            999 V2000
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    1.4404    1.4494   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0813    4.8712   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    4.1940    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    3.6890    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.7733   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    2.2035   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0  0  0  0
 21 19  1  0  0  0  0
 18 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 12  1  6  0  0  0
 29 18  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10  8  1  0  0  0  0
 26 24  2  0  0  0  0
 27 28  1  0  0  0  0
  4  2  2  3  0  0  0
 24 25  1  0  0  0  0
 24 23  1  0  0  0  0
 16 17  2  0  0  0  0
  2  3  1  0  0  0  0
 19 20  2  0  0  0  0
 23 22  2  0  0  0  0
 13 14  1  0  0  0  0
 18 16  1  0  0  0  0
 29 30  1  0  0  0  0
 22 21  1  0  0  0  0
  8  7  2  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 21 27  2  0  0  0  0
  7  5  1  0  0  0  0
  5  4  1  0  0  0  0
 27 26  1  0  0  0  0
  5  6  2  0  0  0  0
  4 37  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
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 18 51  1  6  0  0  0
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 10 42  1  0  0  0  0
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 28 56  1  0  0  0  0
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  7 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C(=O)[C@@]1([H])C(=O)O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C(\[H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O6/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21(23(29)30-24)22(28)19-9-8-17(25)13-20(19)27/h8-9,11-13,16,21,25,27H,6-7,10H2,1-5H3/b15-12-/t16-,21+,24-/m1/s1

> <INCHI_KEY>
OFAXVXGIEWFHQV-RODQJHSISA-N

> <FORMULA>
C24H30O6

> <MOLECULAR_WEIGHT>
414.498

> <EXACT_MASS>
414.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.231317024139315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-4,5-dimethyloxolan-2-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
5.681117955333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.434743178454069

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.804785304087394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.784211331537891

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
116.03029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-4,5-dimethyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  2  3  1  0
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 23 22  2  0
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 18 16  1  0
 29 30  1  0
 22 21  1  0
  8  7  2  0
 16 15  1  0
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 27 26  1  0
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 28 56  1  0
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 30 60  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  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      -4.336  -3.066  -2.094  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.166  -2.629  -1.252  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.825  -2.871  -1.890  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.371  -2.082  -0.037  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.315  -1.547   0.877  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.166  -1.340   0.515  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.810  -1.219   2.250  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.062  -0.965   3.344  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.742  -0.627   4.649  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.549  -1.037   3.427  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.152   0.328   3.502  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.024   1.158   2.223  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.803   2.465   2.178  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.383   3.434   3.285  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.192   2.141   2.367  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.819   2.038   1.157  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.979   1.682   1.027  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.871   2.373   0.044  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.522   3.166  -1.071  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.416   4.394  -1.141  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.285   2.464  -2.153  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.566   1.090  -2.094  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.267   0.460  -3.129  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.686   1.202  -4.228  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.370   0.623  -5.255  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.420   2.562  -4.309  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.727   3.190  -3.274  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.511   4.534  -3.434  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.799   3.157   0.805  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.543   3.203   0.083  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.322  -2.547  -3.058  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.291  -4.145  -2.277  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.298  -2.850  -1.616  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.577  -2.053  -2.574  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.841  -3.803  -2.467  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.017  -2.987  -1.164  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.389  -1.990   0.328  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.892  -1.179   2.343  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.457  -1.346   5.424  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.834  -0.650   4.566  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.460   0.376   4.981  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.287  -1.607   4.329  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.124  -1.622   2.606  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.220   0.885   4.369  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.219   0.147   3.679  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.086   1.393   2.088  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.281   0.522   1.385  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.971   4.357   3.242  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.572   3.013   4.278  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.677   3.696   3.210  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.440   1.449  -0.358  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.270   0.477  -1.247  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.479  -0.603  -3.056  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.526  -0.312  -5.044  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.753   3.135  -5.169  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.081   4.871  -2.616  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.138   4.194   0.937  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.303   3.689   0.704  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.457   3.773  -0.848  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.903   2.204  -0.180  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    4    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    2    5   37                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   38                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   39   40   41                                             
CONECT   10   11    8   42   43                                             
CONECT   11   12   10   44   45                                             
CONECT   12   13   11   46   47                                             
CONECT   13   15   29   12   14                                             
CONECT   14   13   48   49   50                                             
CONECT   15   13   16                                                       
CONECT   16   17   18   15                                                  
CONECT   17   16                                                            
CONECT   18   19   29   16   51                                             
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   23   21   52                                                  
CONECT   23   24   22   53                                                  
CONECT   24   26   25   23                                                  
CONECT   25   24   54                                                       
CONECT   26   24   27   55                                                  
CONECT   27   28   21   26                                                  
CONECT   28   27   56                                                       
CONECT   29   13   18   30   57                                             
CONECT   30   29   58   59   60                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    7                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   18                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

RDKit          3D

60 61  0  0  0  0  0  0  0  0999 V2000
   -4.3363   -3.0661   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -2.6286   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -2.8710   -1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -2.0816   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3149   -1.5465    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.3403    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -1.2193    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.9645    3.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.6272    4.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -1.0373    3.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.3277    3.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.1577    2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    2.4646    2.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3827    3.4336    3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    2.1411    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    2.0380    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.6823    1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.3728    0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5216    3.1662   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    4.3936   -1.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    2.4640   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    1.0901   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673    0.4604   -3.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    1.2019   -4.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701    0.6232   -5.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    2.5618   -4.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    3.1897   -3.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    4.5344   -3.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    3.1568    0.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5429    3.2028    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -2.5473   -3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912   -4.1447   -2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2976   -2.8504   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -2.0532   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -3.8028   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -2.9866   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -1.9899    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -1.1793    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.3461    5.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.6496    4.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.3763    4.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.6070    4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.6221    2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.8849    4.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    0.1471    3.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.3928    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    0.5217    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    4.3573    3.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    3.0132    4.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    3.6960    3.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    1.4494   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.4771   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -0.6025   -3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -0.3118   -5.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    3.1350   -5.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    4.8712   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    4.1940    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    3.6890    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    3.7733   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    2.2035   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 21 19  1  0
 18 19  1  0
 13 29  1  0
 13 12  1  6
 29 18  1  0
 12 11  1  0
 11 10  1  0
  2  1  1  0
 10  8  1  0
 26 24  2  0
 27 28  1  0
  4  2  2  3
 24 25  1  0
 24 23  1  0
 16 17  2  0
  2  3  1  0
 19 20  2  0
 23 22  2  0
 13 14  1  0
 18 16  1  0
 29 30  1  0
 22 21  1  0
  8  7  2  0
 16 15  1  0
  8  9  1  0
 21 27  2  0
  7  5  1  0
  5  4  1  0
 27 26  1  0
  5  6  2  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 18 51  1  6
 29 57  1  1
 26 55  1  0
 23 53  1  0
 22 52  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
 28 56  1  0
 25 54  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₆

Average Mass

414.4980 Da

Monoisotopic Mass

414.20424 Da

IUPAC Name

(3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-4,5-dimethyloxolan-2-one

Traditional Name

(3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-4,5-dimethyloxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])C(=O)[C@@]1([H])C(=O)O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C(=C(\[H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H30O6/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21(23(29)30-24)22(28)19-9-8-17(25)13-20(19)27/h8-9,11-13,16,21,25,27H,6-7,10H2,1-5H3/b15-12-/t16-,21+,24-/m1/s1

InChI Key

OFAXVXGIEWFHQV-RODQJHSISA-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
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 terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Alkyl-phenylketone
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Phenylketone
Benzoyl
Resorcinol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Gamma butyrolactone
Benzenoid
Monocyclic benzene moiety
1,3-dicarbonyl compound
Acryloyl-group
Enone
Vinylogous acid
Oxolane
Alpha,beta-unsaturated ketone
Lactone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	3.77	ALOGPS
logP	5.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.03 m³·mol⁻¹	ChemAxon
Polarizability	45.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9375881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11200812

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 D (NP0028014)

MOL for NP0028014 (Fukanedone D)

3D MOL for NP0028014 (Fukanedone D)

3D SDF for NP0028014 (Fukanedone D)

3D-SDF for NP0028014 (Fukanedone D)

PDB for NP0028014 (Fukanedone D)

3D PDB for NP0028014 (Fukanedone D)

SMILES for NP0028014 (Fukanedone D)

INCHI for NP0028014 (Fukanedone D)

Structure for NP0028014 (Fukanedone D)

3D Structure for NP0028014 (Fukanedone D)