NP-MRD: Showing NP-Card for Ariakemicin A (NP0081948)

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Record Information

Version

2.0

Created at

2022-04-29 03:00:32 UTC

Updated at

2022-04-29 03:00:32 UTC

NP-MRD ID

NP0081948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ariakemicin A

Description

Ariakemicin A belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Ariakemicin A is found in Rapidithrix sp. Based on a literature review very few articles have been published on Ariakemicin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205002D          

 43 44  0  0  0  0            999 V2000
   -6.8427    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7628    4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0977    4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3277    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1481    5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9921    6.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 33 34  1  0  0  0  0
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 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
  2 40  1  0  0  0  0
  1 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
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   13.2007    1.6987    2.6494 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1274    0.0351    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8078    0.7549    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3952    1.1681   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7716   -0.6952    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7788    2.3353    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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M  END


  Mrv1652304292205002D          

 43 44  0  0  0  0            999 V2000
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   -6.0177    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3277    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1481    5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9921    6.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
  2 40  1  0  0  0  0
  1 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)C(=O)CCCC(=O)N\C=C\C(\C)=C/C=C/CC(=O)N\C=C\C(\C)=C/CC1=NC(C(N)=O)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N4O7/c1-21(16-18-35-29(40)11-7-9-25(37)24-13-14-27(42-4)26(38)20-24)8-5-6-10-28(39)34-19-17-22(2)12-15-30-36-31(32(33)41)23(3)43-30/h5-6,8,12-14,16-20,38H,7,9-11,15H2,1-4H3,(H2,33,41)(H,34,39)(H,35,40)/b6-5+,18-16+,19-17+,21-8-,22-12-

> <INCHI_KEY>
HYGHIQDVYOGLTG-IEDNEIMPSA-N

> <FORMULA>
C32H38N4O7

> <MOLECULAR_WEIGHT>
590.677

> <EXACT_MASS>
590.27404958

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.29082315595765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E)-5-[(3E,5Z,7E)-8-[5-(3-hydroxy-4-methoxyphenyl)-5-oxopentanamido]-6-methylocta-3,5,7-trienamido]-3-methylpenta-2,4-dien-1-yl]-5-methyl-1,3-oxazole-4-carboxamide

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
1.969796804666668

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.464424590726864

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.361793500883973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0936079653629323

> <JCHEM_POLAR_SURFACE_AREA>
173.85

> <JCHEM_REFRACTIVITY>
167.04149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E)-5-[(3E,5Z,7E)-8-[5-(3-hydroxy-4-methoxyphenyl)-5-oxopentanamido]-6-methylocta-3,5,7-trienamido]-3-methylpenta-2,4-dien-1-yl]-5-methyl-1,3-oxazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -12.773   9.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.233   9.300   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.757   7.835   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0     -13.249   7.835   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -10.669  -0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.328  10.546   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.678  10.546   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -15.210  10.385   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0     -13.052  11.953   0.000  0.00  0.00           N+0
CONECT    1    2    5   41                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34                                                            
CONECT   37   33   38                                                       
CONECT   38   37                                                            
CONECT   39   19                                                            
CONECT   40    2                                                            
CONECT   41    1   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈N₄O₇

Average Mass

590.6770 Da

Monoisotopic Mass

590.27405 Da

IUPAC Name

2-[(2Z,4E)-5-[(3E,5Z,7E)-8-[5-(3-hydroxy-4-methoxyphenyl)-5-oxopentanamido]-6-methylocta-3,5,7-trienamido]-3-methylpenta-2,4-dien-1-yl]-5-methyl-1,3-oxazole-4-carboxamide

Traditional Name

2-[(2Z,4E)-5-[(3E,5Z,7E)-8-[5-(3-hydroxy-4-methoxyphenyl)-5-oxopentanamido]-6-methylocta-3,5,7-trienamido]-3-methylpenta-2,4-dien-1-yl]-5-methyl-1,3-oxazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C(=O)CCCC(=O)N\C=C\C(\C)=C/C=C/CC(=O)N\C=C\C(\C)=C/CC1=NC(C(N)=O)=C(C)O1

InChI Identifier

InChI=1S/C32H38N4O7/c1-21(16-18-35-29(40)11-7-9-25(37)24-13-14-27(42-4)26(38)20-24)8-5-6-10-28(39)34-19-17-22(2)12-15-30-36-31(32(33)41)23(3)43-30/h5-6,8,12-14,16-20,38H,7,9-11,15H2,1-4H3,(H2,33,41)(H,34,39)(H,35,40)/b6-5+,18-16+,19-17+,21-8-,22-12-

InChI Key

HYGHIQDVYOGLTG-IEDNEIMPSA-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
Rapidithrix sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Methoxyphenol
2-heteroaryl carboxamide
Phenol ether
2,4,5-trisubstituted 1,3-oxazole
Aryl alkyl ketone
Benzoyl
Methoxybenzene
Anisole
Phenoxy compound
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty amide
Fatty acyl
N-acyl-amine
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Oxazole
Secondary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organic oxide
Organic nitrogen compound
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	3.43	ALOGPS
logP	1.97	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.85 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	167.04 m³·mol⁻¹	ChemAxon
Polarizability	64.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048611

Chemspider ID

27023641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24939213

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ariakemicin A (NP0081948)

MOL for NP0081948 (Ariakemicin A)

3D MOL for NP0081948 (Ariakemicin A)

3D SDF for NP0081948 (Ariakemicin A)

3D-SDF for NP0081948 (Ariakemicin A)

PDB for NP0081948 (Ariakemicin A)

3D PDB for NP0081948 (Ariakemicin A)

SMILES for NP0081948 (Ariakemicin A)

INCHI for NP0081948 (Ariakemicin A)

Structure for NP0081948 (Ariakemicin A)

3D Structure for NP0081948 (Ariakemicin A)