NP-MRD: Showing NP-Card for fukanefurochromone E (NP0028890)

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Record Information

Version

2.0

Created at

2021-06-19 20:39:36 UTC

Updated at

2021-06-29 23:55:56 UTC

NP-MRD ID

NP0028890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fukanefurochromone E

Provided By

JEOL Database JEOL Logo

Description

fukanefurochromone E is found in Ferula fukanensis. fukanefurochromone E was first documented in 2005 (Motai, T., et al.). Based on a literature review very few articles have been published on Fukanefurochromone E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122393D          

 57 59  0  0  0  0            999 V2000
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   -3.2121    1.4559   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3784    1.4046    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.3046    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.7610    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.6268    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.2778    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.4377    3.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.5428    1.3313 C   0  0  1  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122393D          

 57 59  0  0  0  0            999 V2000
   -2.7992    1.3265   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.4559   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    1.6416    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2484    0.8089   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.4595    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6098   -0.5593    4.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -1.4370    3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0153    0.9173    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.5193    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4626    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -0.9201   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.4955   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -3.4002   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -3.3929   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -4.5964   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -2.2160    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -1.7875    3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475   -1.9248    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.2785   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -4.0226   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -2.2152   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.0896   -2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.5310   -3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 25 26  2  0  0  0  0
 24 25  1  0  0  0  0
 13 12  1  1  0  0  0
 18 17  1  0  0  0  0
 12 11  1  0  0  0  0
 17 16  1  0  0  0  0
 11 10  1  0  0  0  0
 27 25  1  0  0  0  0
 10  8  1  0  0  0  0
 27 16  2  0  0  0  0
  8  7  2  0  0  0  0
 24 23  2  0  0  0  0
  8  9  1  0  0  0  0
 23 22  1  0  0  0  0
 13 14  1  0  0  0  0
 24 18  1  0  0  0  0
 28 29  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
  5  4  1  0  0  0  0
 16 15  1  0  0  0  0
  4  2  2  3  0  0  0
 15 13  1  0  0  0  0
  2  1  1  0  0  0  0
 13 28  1  0  0  0  0
  2  3  1  0  0  0  0
 28 27  1  0  0  0  0
  5  6  2  0  0  0  0
 22 52  1  0  0  0  0
 19 50  1  0  0  0  0
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 28 54  1  6  0  0  0
 21 51  1  0  0  0  0
 12 45  1  0  0  0  0
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  7 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 14 47  1  0  0  0  0
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 14 49  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
  4 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=O)C3=C(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@]3([H])C([H])([H])[H])OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24-/m1/s1

> <INCHI_KEY>
NKADAHGDGPLCME-AFVAUOOZSA-N

> <FORMULA>
C24H28O5

> <MOLECULAR_WEIGHT>
396.483

> <EXACT_MASS>
396.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.26286576272224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2H,3H,4H-furo[2,3-b]chromen-4-one

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.536521167333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.408271488389375

> <JCHEM_PKA_STRONGEST_BASIC>
-3.757161546385482

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
123.57579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
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   -4.7804   -2.2653    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -2.4408    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -2.6380   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -2.6948   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -2.7603   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -2.9572   -1.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152   -2.1466   -2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    2.3077   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2244    0.1274    4.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8299   -1.5193    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4626    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -0.9201   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.4955   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -3.4002   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -3.3929   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -4.5964   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -2.2160    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -1.7875    3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475   -1.9248    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.2785   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -4.0226   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -2.2152   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.0896   -2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.5310   -3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 20 21  1  0
 22 20  2  0
 25 26  2  0
 24 25  1  0
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 18 17  1  0
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 11 10  1  0
 27 25  1  0
 10  8  1  0
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  8  7  2  0
 24 23  2  0
  8  9  1  0
 23 22  1  0
 13 14  1  0
 24 18  1  0
 28 29  1  0
  7  5  1  0
 20 19  1  0
  5  4  1  0
 16 15  1  0
  4  2  2  3
 15 13  1  0
  2  1  1  0
 13 28  1  0
  2  3  1  0
 28 27  1  0
  5  6  2  0
 22 52  1  0
 19 50  1  0
 23 53  1  0
 28 54  1  6
 21 51  1  0
 12 45  1  0
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 11 43  1  0
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 10 41  1  0
 10 42  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  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      -2.799   1.327  -1.448  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.212   1.456  -0.007  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.692   1.642   0.199  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.378   1.405   1.051  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.892   1.305   0.967  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.258   1.761   0.026  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.269   0.627   2.142  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.025   0.278   2.301  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.441  -0.438   3.565  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.162   0.543   1.331  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.621  -0.701   0.553  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.644  -1.128  -0.557  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.200  -2.615  -0.509  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.389  -3.547  -0.768  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.701  -2.888   0.835  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.678  -2.745   0.704  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.472  -2.606   1.819  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.820  -2.427   1.609  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.615  -2.226   2.735  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.986  -2.044   2.579  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.729  -1.844   3.704  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.578  -2.065   1.317  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.780  -2.265   0.188  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.401  -2.441   0.338  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.537  -2.638  -0.844  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.988  -2.695  -1.978  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.113  -2.760  -0.553  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.023  -2.957  -1.481  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.015  -2.147  -2.771  0.00  0.00           C+0
HETATM   30  H   UNK     0      -2.804   2.308  -1.933  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.500   0.676  -1.984  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.813   0.875  -1.577  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.961   1.696   1.259  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.024   2.570  -0.277  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.248   0.809  -0.242  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.782   1.460   2.057  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.972   0.358   2.926  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.610  -0.559   4.268  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.823  -1.437   3.337  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.224   0.127   4.081  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.936   1.351   0.632  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.015   0.917   1.913  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.830  -1.519   1.249  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.583  -0.463   0.080  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.115  -0.920  -1.527  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.753  -0.496  -0.515  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.185  -3.400  -0.031  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.807  -3.393  -1.767  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.087  -4.596  -0.676  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.174  -2.216   3.728  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.668  -1.788   3.459  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.648  -1.925   1.192  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.230  -2.279  -0.803  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.052  -4.023  -1.748  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.940  -2.215  -3.301  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.239  -1.090  -2.592  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.788  -2.531  -3.445  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    5    2   36                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   37                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   38   39   40                                             
CONECT   10   11    8   41   42                                             
CONECT   11   12   10   43   44                                             
CONECT   12   13   11   45   46                                             
CONECT   13   12   14   15   28                                             
CONECT   14   13   47   48   49                                             
CONECT   15   16   13                                                       
CONECT   16   17   27   15                                                  
CONECT   17   18   16                                                       
CONECT   18   19   17   24                                                  
CONECT   19   18   20   50                                                  
CONECT   20   21   22   19                                                  
CONECT   21   20   51                                                       
CONECT   22   20   23   52                                                  
CONECT   23   24   22   53                                                  
CONECT   24   25   23   18                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25                                                            
CONECT   27   25   16   28                                                  
CONECT   28   29   13   27   54                                             
CONECT   29   28   55   56   57                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -2.7992    1.3265   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.4559   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919    1.6416    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    1.4046    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    1.3046    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.7610    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.6268    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251    0.2778    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.4377    3.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.5428    1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.7010    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -1.1278   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -2.6150   -0.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3889   -3.5467   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -2.8883    0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -2.7447    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.6058    1.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -2.4273    1.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.2263    2.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -2.0441    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7288   -1.8440    3.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778   -2.0649    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7804   -2.2653    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -2.4408    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371   -2.6380   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -2.6948   -1.9782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -2.7603   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226   -2.9572   -1.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152   -2.1466   -2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    2.3077   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    0.6760   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    0.8754   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    1.6956    1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242    2.5699   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    0.8089   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.4595    2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    0.3582    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -0.5593    4.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -1.4370    3.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.1274    4.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.3515    0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    0.9173    1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -1.5193    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.4626    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -0.9201   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -0.4955   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850   -3.4002   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -3.3929   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -4.5964   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -2.2160    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6676   -1.7875    3.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6475   -1.9248    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.2785   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -4.0226   -1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -2.2152   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.0896   -2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.5310   -3.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 20 21  1  0
 22 20  2  0
 25 26  2  0
 24 25  1  0
 13 12  1  1
 18 17  1  0
 12 11  1  0
 17 16  1  0
 11 10  1  0
 27 25  1  0
 10  8  1  0
 27 16  2  0
  8  7  2  0
 24 23  2  0
  8  9  1  0
 23 22  1  0
 13 14  1  0
 24 18  1  0
 28 29  1  0
  7  5  1  0
 20 19  1  0
  5  4  1  0
 16 15  1  0
  4  2  2  3
 15 13  1  0
  2  1  1  0
 13 28  1  0
  2  3  1  0
 28 27  1  0
  5  6  2  0
 22 52  1  0
 19 50  1  0
 23 53  1  0
 28 54  1  6
 21 51  1  0
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
 10 41  1  0
 10 42  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₅

Average Mass

396.4830 Da

Monoisotopic Mass

396.19367 Da

IUPAC Name

(2R,3R)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-2H,3H,4H-furo[2,3-b]chromen-4-one

Traditional Name

(2R,3R)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dien-1-yl]-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(=O)C3=C(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@]3([H])C([H])([H])[H])OC2=C1[H]

InChI Identifier

InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24-/m1/s1

InChI Key

NKADAHGDGPLCME-AFVAUOOZSA-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

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, 1732 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Chromone
Coumarin
Aromatic monoterpenoid
Benzopyran
Monoterpenoid
1-benzopyran
Furopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Acryloyl-group
Heteroaromatic compound
Enone
Furan
Vinylogous ester
Alpha,beta-unsaturated ketone
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.32	ALOGPS
logP	5.54	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.58 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

24534902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584257

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Motai, T., et al. (2005). Motai, T., et al, J. Nat. Prod. 68, 1732 (2005). J. Nat. Prod..

Showing NP-Card for fukanefurochromone E (NP0028890)

MOL for NP0028890 (fukanefurochromone E)

3D MOL for NP0028890 (fukanefurochromone E)

3D SDF for NP0028890 (fukanefurochromone E)

3D-SDF for NP0028890 (fukanefurochromone E)

PDB for NP0028890 (fukanefurochromone E)

3D PDB for NP0028890 (fukanefurochromone E)

SMILES for NP0028890 (fukanefurochromone E)

INCHI for NP0028890 (fukanefurochromone E)

Structure for NP0028890 (fukanefurochromone E)

3D Structure for NP0028890 (fukanefurochromone E)