NP-MRD: Showing NP-Card for Phenoxan (NP0004864)

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Record Information

Version

2.0

Created at

2020-12-09 02:16:11 UTC

Updated at

2021-07-15 16:50:23 UTC

NP-MRD ID

NP0004864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenoxan

Provided By

NPAtlas

Description

3-Ethyl-6-methoxy-5-methyl-2-{2-[(3E)-3-methyl-4-phenylbut-3-en-1-yl]-1,3-oxazol-4-yl}-4H-pyran-4-one belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Phenoxan is found in Polyangium. Phenoxan was first documented in 1992 (PMID: 1429243). Based on a literature review very few articles have been published on 3-ethyl-6-methoxy-5-methyl-2-{2-[(3E)-3-methyl-4-phenylbut-3-en-1-yl]-1,3-oxazol-4-yl}-4H-pyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118093D          

 53 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118093D          

 53 55  0  0  0  0            999 V2000
   -1.5917   -0.9531   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -1.9113   -0.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3198   -1.2559   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266   -1.5046   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3748    0.0771   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.9250    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    2.2247    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461    1.7151   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4224    1.5235    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1219    2.4672    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271   -2.3785   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542   -1.0228   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.7662   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27  3  1  0  0  0  0
 20  5  1  0  0  0  0
 19 14  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
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 13 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C1=NC(=C([H])O1)C1=C(C(=O)C(=C(OC([H])([H])[H])O1)C([H])([H])[H])C([H])([H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO4/c1-5-18-21(25)16(3)23(26-4)28-22(18)19-14-27-20(24-19)12-11-15(2)13-17-9-7-6-8-10-17/h6-10,13-14H,5,11-12H2,1-4H3/b15-13+

> <INCHI_KEY>
OFVMLCJEDYAOIB-FYWRMAATSA-N

> <FORMULA>
C23H25NO4

> <MOLECULAR_WEIGHT>
379.456

> <EXACT_MASS>
379.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4184528027053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-6-methoxy-5-methyl-2-{2-[(3E)-3-methyl-4-phenylbut-3-en-1-yl]-1,3-oxazol-4-yl}-4H-pyran-4-one

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.956554567666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3167824546632896

> <JCHEM_POLAR_SURFACE_AREA>
61.56000000000001

> <JCHEM_REFRACTIVITY>
119.66510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-6-methoxy-5-methyl-2-{2-[(3E)-3-methyl-4-phenylbut-3-en-1-yl]-1,3-oxazol-4-yl}pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.5917   -0.9531   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255   -1.9113   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6422    0.8666    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5953    0.5000   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8257    1.2270   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    1.3963   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355   -0.4858    0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    0.0765    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -0.1835    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086    0.3951    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3202    1.5654    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757   -1.0375   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529   -1.3009   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7632   -1.6115   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -2.3944   -1.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.1254   -2.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5089   -1.1691   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6369    1.3092    2.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -0.0617    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -1.0741    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    0.8451   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.9743    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    0.6251    2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    2.1253    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3761    0.5228    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    0.4845   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198   -1.2559   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266   -1.5046   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3748    0.0771   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.9250    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764    2.2247    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8461    1.7151   -0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4224    1.5235    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1219    2.4672    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5271   -2.3785   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3542   -1.0228   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0120   -0.7662   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  2  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  3  1  0
 20  5  1  0
 19 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.592  -0.953  -1.884  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.325  -1.911  -0.985  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.514  -1.302  -0.362  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.358  -0.442   0.700  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.069  -0.086   1.281  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.882   0.782   2.349  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.588   0.841   2.573  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.083   0.088   1.744  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.580  -0.076   1.723  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.163   0.967   0.804  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.642   0.867   0.728  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.416   1.038   1.968  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.162   0.618  -0.449  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.595   0.500  -0.645  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.044  -0.559  -1.442  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.394  -0.679  -1.657  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.308   0.216  -1.108  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.826   1.227  -0.342  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.475   1.396  -0.093  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.836  -0.486   0.945  0.00  0.00           N+0
HETATM   21  O   UNK     0      -4.469   0.077   1.200  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.672  -0.184   0.746  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.809   0.395   1.317  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.320   1.565   0.724  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.876  -1.038  -0.313  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.253  -1.301  -0.794  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.763  -1.611  -0.881  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.918  -2.394  -1.849  0.00  0.00           O+0
HETATM   29  H   UNK     0      -1.850  -1.125  -2.963  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.732   0.112  -1.621  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.509  -1.169  -1.803  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.639  -2.770  -1.652  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.629  -2.357  -0.274  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.637   1.309   2.895  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.992  -0.062   2.746  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.855  -1.074   1.299  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.674   0.845  -0.187  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.865   1.974   1.181  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.884   0.625   2.856  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.522   2.125   2.190  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.376   0.523   1.934  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.557   0.485  -1.347  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.320  -1.256  -1.868  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.727  -1.505  -2.276  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.375   0.077  -1.309  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.511   1.925   0.088  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.176   2.225   0.511  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.846   1.715  -0.250  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.422   1.524   0.596  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.122   2.467   1.372  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.527  -2.378  -0.737  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.354  -1.023  -1.864  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.012  -0.766  -0.193  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   27                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   35   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   39   40   41                                             
CONECT   13   11   14   42                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   14   47                                                  
CONECT   20    8    5                                                       
CONECT   21    4   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   48   49   50                                             
CONECT   25   22   26   27                                                  
CONECT   26   25   51   52   53                                             
CONECT   27   25   28    3                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
   -1.5917   -0.9531   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7632   -1.6115   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8547   -1.0741    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7266   -1.5046   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-Ethyl-2-methoxy-3-methyl-6-(2-((e)-3-methyl-4-phenyl-but-3-enyl)oxazol-4-yl)pyran-4-one	MeSH

Chemical Formula

C₂₃H₂₅NO₄

Average Mass

379.4560 Da

Monoisotopic Mass

379.17836 Da

IUPAC Name

3-ethyl-6-methoxy-5-methyl-2-{2-[(3E)-3-methyl-4-phenylbut-3-en-1-yl]-1,3-oxazol-4-yl}-4H-pyran-4-one

Traditional Name

3-ethyl-6-methoxy-5-methyl-2-{2-[(3E)-3-methyl-4-phenylbut-3-en-1-yl]-1,3-oxazol-4-yl}pyran-4-one

CAS Registry Number

Not Available

SMILES

CCC1=C(OC(OC)=C(C)C1=O)C1=COC(CC\C(C)=C\C2=CC=CC=C2)=N1

InChI Identifier

InChI=1S/C23H25NO4/c1-5-18-21(25)16(3)23(26-4)28-22(18)19-14-27-20(24-19)12-11-15(2)13-17-9-7-6-8-10-17/h6-10,13-14H,5,11-12H2,1-4H3/b15-13+

InChI Key

OFVMLCJEDYAOIB-FYWRMAATSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Polyangium	NPAtlas	1429243

Species Where Detected

Species Name	Source	Reference
Polyangium sp. PI VO19	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

2,4-disubstituted 1,3-oxazole
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Azole
Oxazole
Heteroaromatic compound
Vinylogous ester
Cyclic ketone
Oxacycle
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	4.81	ALOGPS
logP	4.96	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.67 m³·mol⁻¹	ChemAxon
Polarizability	43.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003018

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4578320

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5467345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kunze B, Jansen R, Pridzun L, Jurkiewicz E, Hunsmann G, Hofle G, Reichenbach H: Phenoxan, a new oxazole-pyrone from myxobacteria: production, antimicrobial activity and its inhibition of the electron transport in complex I of the respiratory chain. J Antibiot (Tokyo). 1992 Sep;45(9):1549-52. doi: 10.7164/antibiotics.45.1549. [PubMed:1429243 ]

Showing NP-Card for Phenoxan (NP0004864)

MOL for NP0004864 (Phenoxan)

3D MOL for NP0004864 (Phenoxan)

3D SDF for NP0004864 (Phenoxan)

3D-SDF for NP0004864 (Phenoxan)

PDB for NP0004864 (Phenoxan)

3D PDB for NP0004864 (Phenoxan)

SMILES for NP0004864 (Phenoxan)

INCHI for NP0004864 (Phenoxan)

Structure for NP0004864 (Phenoxan)

3D Structure for NP0004864 (Phenoxan)