NP-MRD: Showing NP-Card for Atpenin B (NP0021043)

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Record Information

Version

1.0

Created at

2021-01-06 06:20:47 UTC

Updated at

2021-07-15 17:35:18 UTC

NP-MRD ID

NP0021043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Atpenin B

Provided By

NPAtlas

Description

Atpenin B is found in Streptomyces sp. It was first documented in 1988 (PMID: 3209470). Based on a literature review very few articles have been published on 1-(2,4-dihydroxy-5,6-dimethoxypyridin-3-yl)-2,4-dimethylhexan-1-one (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120403D          

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M  END
> <DATABASE_ID>
NP0021043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])C(OC([H])([H])[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO5/c1-6-8(2)7-9(3)11(17)10-12(18)13(20-4)15(21-5)16-14(10)19/h8-9H,6-7H2,1-5H3,(H2,16,18,19)/t8-,9+/m0/s1

> <INCHI_KEY>
UQWHXKHYKUVKKD-UHFFFAOYSA-N

> <FORMULA>
C15H23NO5

> <MOLECULAR_WEIGHT>
297.351

> <EXACT_MASS>
297.157622845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44165948268433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
2.3615869436666665

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.020950646117365

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.970833781805729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.654530308703079

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <JCHEM_REFRACTIVITY>
89.78920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.8159    0.4982   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.7658   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -0.5620   -0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6705   -1.2130    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.6844    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.1789   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4082    1.3388   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.3691    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -0.7622    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.1530   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.3404    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -0.7142    1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -0.1638    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -0.3524    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -1.6592    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.2062   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    0.3916   -1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    1.7402   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.3862   -1.8817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.2132   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    0.3966   -2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.2470   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114    0.5873   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148   -0.5399   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.4460    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.2470   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.2161   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -0.6596    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -1.1372    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -2.2848    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -1.7938    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -0.2694    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.6925   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.8763   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.7017    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    1.6341   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.8711    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -2.4318    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -1.7958    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -1.7760    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    2.1430   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325    1.7773   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    2.3573   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.6667   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  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      -5.816   0.498  -0.973  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.362   0.766  -0.501  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.784  -0.562  -0.213  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.670  -1.213   0.882  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.410  -0.684   0.273  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.272  -0.179  -0.535  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.408   1.339  -0.738  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.034  -0.369   0.258  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.210  -0.762   1.472  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.304  -0.153  -0.196  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.363  -0.340   0.667  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.111  -0.714   1.982  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.668  -0.164   0.249  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.731  -0.352   1.118  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.278  -1.659   1.184  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.946   0.206  -1.047  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.264   0.392  -1.494  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.738   1.740  -1.458  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.908   0.386  -1.882  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.626   0.213  -1.475  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.729   0.397  -2.309  0.00  0.00           O+0
HETATM   22  H   UNK     0      -6.137   1.247  -1.707  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.511   0.587  -0.111  0.00  0.00           H+0
HETATM   24  H   UNK     0      -5.915  -0.540  -1.347  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.486   1.446   0.358  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.916   1.247  -1.405  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.982  -1.216  -1.111  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.485  -0.660   1.831  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.729  -1.137   0.640  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.364  -2.285   0.950  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.213  -1.794   0.427  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.297  -0.269   1.324  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.225  -0.693  -1.515  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.459   1.876  -0.431  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.141   1.702   0.038  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.623   1.634  -1.753  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.808  -0.871   2.669  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.514  -2.432   0.976  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.702  -1.796   2.202  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.103  -1.776   0.428  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.506   2.143  -0.444  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.832   1.777  -1.634  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.169   2.357  -2.183  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.150   0.667  -2.860  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4    5   27                                             
CONECT    4    3   28   29   30                                             
CONECT    5    3    6   31   32                                             
CONECT    6    5    7    8   33                                             
CONECT    7    6   34   35   36                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   37                                                       
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   38   39   40                                             
CONECT   16   13   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   41   42   43                                             
CONECT   19   16   20   44                                                  
CONECT   20   19   21   10                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

RDKit          3D

44 44  0  0  0  0  0  0  0  0999 V2000
   -5.8159    0.4982   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625    0.7658   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -0.5620   -0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6705   -1.2130    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -0.6844    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.1789   -0.5349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4082    1.3388   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336   -0.3691    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -0.7622    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.1530   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.3404    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -0.7142    1.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -0.1638    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7314   -0.3524    1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -1.6592    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.2062   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    0.3916   -1.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    1.7402   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    0.3862   -1.8817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    0.2132   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    0.3966   -2.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1373    1.2470   -1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114    0.5873   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148   -0.5399   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.4460    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.2470   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -1.2161   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -0.6596    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -1.1372    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -2.2848    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -1.7938    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -0.2694    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.6925   -1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591    1.8763   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    1.7017    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    1.6341   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.8711    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -2.4318    0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -1.7958    2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -1.7760    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    2.1430   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325    1.7773   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694    2.3573   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.6667   -2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₂₃NO₅

Average Mass

297.3510 Da

Monoisotopic Mass

297.15762 Da

IUPAC Name

3-[(2R,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1,2-dihydropyridin-2-one

Traditional Name

3-[(2R,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C(=O)C1=C(O)C(OC)=C(NC1=O)OC

InChI Identifier

InChI=1S/C15H23NO5/c1-6-8(2)7-9(3)11(17)10-12(18)13(20-4)15(21-5)16-14(10)19/h8-9H,6-7H2,1-5H3,(H2,16,18,19)

InChI Key

UQWHXKHYKUVKKD-UHFFFAOYSA-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
Streptomyces sp.	NPAtlas	3209470

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Hydroxypyridine
Alkyl aryl ether
Pyridine
Heteroaromatic compound
Vinylogous acid
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen 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	1.79	ALOGPS
logP	2.36	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.79 m³·mol⁻¹	ChemAxon
Polarizability	32.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018005

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9034745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10859455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Omura S, Tomoda H, Kimura K, Zhen DZ, Kumagai H, Igarashi K, Imamura N, Takahashi Y, Tanaka Y, Iwai Y: Atpenins, new antifungal antibiotics produced by Penicillium sp. Production, isolation, physico-chemical and biological properties. J Antibiot (Tokyo). 1988 Dec;41(12):1769-73. doi: 10.7164/antibiotics.41.1769. [PubMed:3209470 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Atpenin B (NP0021043)

MOL for NP0021043 (Atpenin B)

3D MOL for NP0021043 (Atpenin B)

3D SDF for NP0021043 (Atpenin B)

3D-SDF for NP0021043 (Atpenin B)

PDB for NP0021043 (Atpenin B)

3D PDB for NP0021043 (Atpenin B)

SMILES for NP0021043 (Atpenin B)

INCHI for NP0021043 (Atpenin B)

Structure for NP0021043 (Atpenin B)

3D Structure for NP0021043 (Atpenin B)