NP-MRD: Showing NP-Card for fekrynol acetate (NP0041339)

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Record Information

Version

2.0

Created at

2021-06-20 23:16:32 UTC

Updated at

2021-06-30 00:15:47 UTC

NP-MRD ID

NP0041339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fekrynol acetate

Provided By

JEOL Database JEOL Logo

Description

Fekrynol acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. fekrynol acetate is found in Ferula krylovii and Ferula pseudalliacea. fekrynol acetate was first documented in 2012 (PMID: 22440297). Based on a literature review very few articles have been published on Fekrynol acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101163D          

 65 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101163D          

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    1.5929   -2.1451    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.1378    0.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0478    0.1087    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.5165   -0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0653    0.2243   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -0.1501   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.6787   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    0.4210   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036   -0.6772   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -0.9939   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737   -2.0618   -3.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -2.9444   -4.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -3.9152   -4.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -2.6213   -3.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.4971   -2.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -1.2509   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    4.5577    4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    6.1357    5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    6.0762    4.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    5.7924    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    4.3195    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    4.4007    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    3.9937   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0498    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5062    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    2.1020   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    2.0459   -4.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    1.2695   -4.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    3.0465   -4.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    3.9066   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    2.4110   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.3974   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.4230   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    0.9320   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.0033   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.0881   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.2178    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -2.7021   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -2.6068    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -2.2846    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.8793    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    0.8256    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.3491    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.5412   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -1.5426   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.5372   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    1.0844   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7013   -0.3582   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7697   -2.3330   -4.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -1.9278   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 21 22  2  0  0  0  0
 15 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 31  1  0  0  0  0
  8 17  1  0  0  0  0
 19 20  1  0  0  0  0
  9 13  1  0  0  0  0
 27 28  2  0  0  0  0
 21 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  2  3  0  0  0
 14 15  1  0  0  0  0
 10 11  1  0  0  0  0
 15 17  1  0  0  0  0
 10 12  1  0  0  0  0
 30 29  1  0  0  0  0
  8  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
 25 26  2  0  0  0  0
  6  5  1  0  0  0  0
 26 27  1  0  0  0  0
  5  4  1  0  0  0  0
 27 29  1  0  0  0  0
  4  2  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  8 41  1  6  0  0  0
 24 30  1  0  0  0  0
  2  3  2  0  0  0  0
 30 31  2  0  0  0  0
  2  1  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  1  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 31 65  1  0  0  0  0
 11 42  1  0  0  0  0
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 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  6 37  1  0  0  0  0
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  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C([H])C([H])=C(OC([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])C([H])=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3/t18-,23-,26-/m0/s1

> <INCHI_KEY>
RXZXZUBVBUVUGS-WMDMVVLCSA-N

> <FORMULA>
C26H34O5

> <MOLECULAR_WEIGHT>
426.553

> <EXACT_MASS>
426.240624195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.506912244385944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propyl acetate

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.154964336000001

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845849697138764

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
121.81589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.7010    5.5785    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    5.5563    3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4231    4.7815    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2766    2.2271   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    2.1400   -4.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    3.0208   -2.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1737   -0.5352   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -0.6594   -0.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3259    0.1378    0.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0478    0.1087    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1765   -0.1501   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.6787   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    0.4210   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036   -0.6772   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -0.9939   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737   -2.0618   -3.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -2.9444   -4.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -3.9152   -4.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2795   -1.2509   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2698    6.1357    5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    6.0762    4.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4107    4.3195    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    4.4007    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    3.9937   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0498    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5062    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    2.1020   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    2.0459   -4.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    1.2695   -4.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    3.0465   -4.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    3.9066   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    2.4110   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.3974   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.4230   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    0.9320   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.0033   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.0881   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.2178    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -2.7021   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -2.6068    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -2.2846    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.8793    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    0.8256    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.3491    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.5412   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -1.5426   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.5372   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    1.0844   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7013   -0.3582   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7697   -2.3330   -4.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -1.9278   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 21 22  2  0
 15 16  1  0
 22 23  1  0
 23 24  2  0
 21 31  1  0
  8 17  1  0
 19 20  1  0
  9 13  1  0
 27 28  2  0
 21 20  1  0
 13 14  1  0
  9 10  2  3
 14 15  1  0
 10 11  1  0
 15 17  1  0
 10 12  1  0
 30 29  1  0
  8  7  1  0
 24 25  1  0
  7  6  1  0
 25 26  2  0
  6  5  1  0
 26 27  1  0
  5  4  1  0
 27 29  1  0
  4  2  1  0
 17 18  1  1
 17 19  1  0
  8 41  1  6
 24 30  1  0
  2  3  2  0
 30 31  2  0
  2  1  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 19 59  1  0
 19 60  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 25 63  1  0
 26 64  1  0
 22 61  1  0
 23 62  1  0
 31 65  1  0
 11 42  1  0
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 12 46  1  0
 12 47  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.701   5.579   4.524  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.466   5.556   3.237  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.555   6.087   3.069  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.770   4.863   2.295  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.423   4.782   1.022  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.564   3.953   0.069  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.425   2.495   0.536  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.504   1.638  -0.376  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.972   1.653  -1.841  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.277   2.227  -2.857  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.679   2.140  -4.311  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.998   3.021  -2.679  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.285   0.916  -2.030  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.174  -0.535  -1.572  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.661  -0.659  -0.124  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.593  -2.145   0.254  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.326   0.138   0.105  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.048   0.109   1.609  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.861  -0.517  -0.679  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.065   0.224  -0.448  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.176  -0.150  -1.150  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.289   0.679  -0.962  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.498   0.421  -1.617  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.604  -0.677  -2.469  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.833  -0.994  -3.176  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.874  -2.062  -3.978  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.711  -2.944  -4.181  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.785  -3.915  -4.925  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.549  -2.621  -3.494  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.491  -1.497  -2.645  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.280  -1.251  -1.997  0.00  0.00           C+0
HETATM   32  H   UNK     0       1.555   4.558   4.886  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.270   6.136   5.274  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.740   6.076   4.376  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.541   5.792   0.614  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.411   4.319   1.137  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.565   4.401   0.005  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.017   3.994  -0.927  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.423   2.050   0.620  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.008   2.506   1.549  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.483   2.102  -0.289  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.210   2.046  -4.946  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.296   1.270  -4.542  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.215   3.046  -4.609  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.980   3.907  -3.325  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.862   2.411  -2.960  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.150   3.397  -1.667  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.069   1.423  -1.455  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.645   0.932  -3.061  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.163  -1.003  -1.650  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.520  -1.088  -2.258  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.428  -0.218   0.526  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.909  -2.702  -0.393  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.582  -2.607   0.154  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.280  -2.285   1.293  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.408  -0.879   1.915  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.845   0.826   1.836  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.812   0.349   2.244  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.644  -0.541  -1.753  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.018  -1.543  -0.327  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.210   1.537  -0.299  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.343   1.084  -1.452  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.701  -0.358  -3.041  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.770  -2.333  -4.523  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.451  -1.928  -2.171  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   35   36                                             
CONECT    6    7    5   37   38                                             
CONECT    7    8    6   39   40                                             
CONECT    8    9   17    7   41                                             
CONECT    9    8   13   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   42   43   44                                             
CONECT   12   10   45   46   47                                             
CONECT   13    9   14   48   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   16   14   17   52                                             
CONECT   16   15   53   54   55                                             
CONECT   17    8   15   18   19                                             
CONECT   18   17   56   57   58                                             
CONECT   19   20   17   59   60                                             
CONECT   20   19   21                                                       
CONECT   21   22   31   20                                                  
CONECT   22   21   23   61                                                  
CONECT   23   22   24   62                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   27   64                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27                                                            
CONECT   29   30   27                                                       
CONECT   30   29   24   31                                                  
CONECT   31   21   30   65                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
    1.7010    5.5785    4.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    5.5563    3.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    6.0870    3.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    4.8626    2.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.7815    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    3.9532    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    2.4949    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036    1.6376   -0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9717    1.6533   -1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    2.2271   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    2.1400   -4.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    3.0208   -2.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.9158   -2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -0.5352   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -0.6594   -0.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5929   -2.1451    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    0.1378    0.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0478    0.1087    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.5165   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653    0.2243   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765   -0.1501   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.6787   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4985    0.4210   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6036   -0.6772   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8332   -0.9939   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8737   -2.0618   -3.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -2.9444   -4.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7855   -3.9152   -4.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487   -2.6213   -3.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -1.4971   -2.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2795   -1.2509   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547    4.5577    4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    6.1357    5.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    6.0762    4.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    5.7924    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    4.3195    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    4.4007    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    3.9937   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    2.0498    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5062    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    2.1020   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    2.0459   -4.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    1.2695   -4.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    3.0465   -4.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    3.9066   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    2.4110   -2.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    3.3974   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.4230   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    0.9320   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632   -1.0033   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -1.0881   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.2178    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -2.7021   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -2.6068    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -2.2846    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.8793    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    0.8256    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    0.3491    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439   -0.5412   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -1.5426   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.5372   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    1.0844   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7013   -0.3582   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7697   -2.3330   -4.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -1.9278   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 21 22  2  0
 15 16  1  0
 22 23  1  0
 23 24  2  0
 21 31  1  0
  8 17  1  0
 19 20  1  0
  9 13  1  0
 27 28  2  0
 21 20  1  0
 13 14  1  0
  9 10  2  3
 14 15  1  0
 10 11  1  0
 15 17  1  0
 10 12  1  0
 30 29  1  0
  8  7  1  0
 24 25  1  0
  7  6  1  0
 25 26  2  0
  6  5  1  0
 26 27  1  0
  5  4  1  0
 27 29  1  0
  4  2  1  0
 17 18  1  1
 17 19  1  0
  8 41  1  6
 24 30  1  0
  2  3  2  0
 30 31  2  0
  2  1  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  1
 19 59  1  0
 19 60  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 25 63  1  0
 26 64  1  0
 22 61  1  0
 23 62  1  0
 31 65  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
  7 39  1  0
  7 40  1  0
  6 37  1  0
  6 38  1  0
  5 35  1  0
  5 36  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Fekrynol acetic acid	Generator

Chemical Formula

C₂₆H₃₄O₅

Average Mass

426.5530 Da

Monoisotopic Mass

426.24062 Da

IUPAC Name

3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propyl acetate

Traditional Name

3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propyl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C([H])C([H])=C(OC([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[H])C([H])=C2OC1=O

InChI Identifier

InChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3/t18-,23-,26-/m0/s1

InChI Key

RXZXZUBVBUVUGS-WMDMVVLCSA-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 krylovii	LOTUS Database	35616633
Ferula pseudalliacea	JEOL database	Dastan, D., et al, Phytochem. 78, 170 (2012)

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
Coumarin
Aromatic monoterpenoid
Benzopyran
Bicyclic monoterpenoid
P-menthane monoterpenoid
1-benzopyran
Monoterpenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	6.14	ALOGPS
logP	5.15	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121.82 m³·mol⁻¹	ChemAxon
Polarizability	48.51 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59052606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dastan D, Salehi P, Reza Gohari A, Zimmermann S, Kaiser M, Hamburger M, Reza Khavasi H, Ebrahimi SN: Disesquiterpene and sesquiterpene coumarins from Ferula pseudalliacea, and determination of their absolute configurations. Phytochemistry. 2012 Jun;78:170-8. doi: 10.1016/j.phytochem.2012.02.016. Epub 2012 Mar 20. [PubMed:22440297 ]
Dastan, D., et al. (2012). Dastan, D., et al, Phytochem. 78, 170 (2012). Phytochem..

Showing NP-Card for fekrynol acetate (NP0041339)

MOL for NP0041339 (fekrynol acetate)

3D MOL for NP0041339 (fekrynol acetate)

3D SDF for NP0041339 (fekrynol acetate)

3D-SDF for NP0041339 (fekrynol acetate)

PDB for NP0041339 (fekrynol acetate)

3D PDB for NP0041339 (fekrynol acetate)

SMILES for NP0041339 (fekrynol acetate)

INCHI for NP0041339 (fekrynol acetate)

Structure for NP0041339 (fekrynol acetate)

3D Structure for NP0041339 (fekrynol acetate)