NP-MRD: Showing NP-Card for emeriphenolicin A (NP0040536)

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Record Information

Version

2.0

Created at

2021-06-20 22:40:38 UTC

Updated at

2021-06-30 00:14:30 UTC

NP-MRD ID

NP0040536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

emeriphenolicin A

Provided By

JEOL Database JEOL Logo

Description

Emeriphenolicin A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. emeriphenolicin A is found in Emericella sp. associated with Aegiceras corniculatum. emeriphenolicin A was first documented in 2011 (Zhang, G., et al.). Based on a literature review very few articles have been published on Emeriphenolicin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100403D          

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M  END


  Mrv1652306212100403D          

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M  END
> <DATABASE_ID>
NP0040536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C2C(=O)N([H])C([H])([H])C2=C1OC([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(Cl)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36ClNO5/c1-16(10-11-21(28)25(3,4)26)8-7-9-17(2)12-13-32-23-20(30-5)14-18-19(22(23)31-6)15-27-24(18)29/h8,12,14,21,28H,7,9-11,13,15H2,1-6H3,(H,27,29)/b16-8+,17-12+/t21-/m1/s1

> <INCHI_KEY>
XHARUSJPEBQZJG-LIWSNNFWSA-N

> <FORMULA>
C25H36ClNO5

> <MOLECULAR_WEIGHT>
466.02

> <EXACT_MASS>
465.228201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71347339809701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2E,6E,10R)-11-chloro-10-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-4,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.220603365333336

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.032307366472203

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.249648580908044

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2903784305706405

> <JCHEM_POLAR_SURFACE_AREA>
77.02000000000001

> <JCHEM_REFRACTIVITY>
130.0993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2E,6E,10R)-11-chloro-10-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-4,6-dimethoxy-2,3-dihydroisoindol-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 69  0  0  0  0  0  0  0  0999 V2000
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  1 34  1  0
  1 35  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 16 46  1  0
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 15 43  1  0
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 17 48  1  0
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 18 50  1  0
 21 54  1  0
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 22 56  1  0
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 26 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 24 59  1  0
 20 51  1  0
 20 52  1  0
 20 53  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      -5.001  -0.585  -1.893  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.730   0.039  -2.023  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.622   1.339  -1.593  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.698   2.123  -1.175  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.421   3.418  -0.776  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.136   3.958  -0.758  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.052   3.194  -1.144  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.836   3.813  -1.086  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.246   2.989  -0.656  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.310   1.890  -1.606  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.272   1.104  -2.049  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.155   1.194  -3.476  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.043   0.374  -3.853  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.165   0.759  -4.494  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.421   2.143  -5.025  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.285  -0.243  -4.726  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.545   0.012  -3.885  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.291  -0.066  -2.402  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.556  -1.091  -1.568  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.166  -2.402  -1.986  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.269  -0.956  -0.085  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.786  -1.097   0.300  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.189  -2.489   0.032  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.008  -3.474   0.682  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.299  -2.672   0.463  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.225  -1.641  -0.186  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.785  -4.085   0.104  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      -0.441  -2.500   2.260  0.00  0.00          Cl+0
HETATM   29  C   UNK     0      -3.181   5.365  -0.269  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.591   5.563  -0.022  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.349   4.450  -0.305  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.552   4.328  -0.192  0.00  0.00           O+0
HETATM   33  H   UNK     0      -5.337  -0.590  -0.850  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.740  -0.111  -2.546  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.895  -1.627  -2.212  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.723   1.775  -1.154  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.059   2.245   0.088  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.729   2.516  -1.515  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.988   3.641  -0.184  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.058   2.241  -3.778  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.038   0.766  -3.962  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.030  -0.661  -3.519  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.534   2.779  -5.023  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.767   2.091  -6.064  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.192   2.644  -4.430  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.932  -1.265  -4.533  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.557  -0.222  -5.789  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.957   1.004  -4.110  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.324  -0.695  -4.189  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.845   0.836  -1.983  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.560  -3.240  -1.630  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.248  -2.513  -3.070  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.170  -2.500  -1.561  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.613   0.034   0.247  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.878  -1.671   0.483  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.718  -0.868   1.370  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.207  -0.330  -0.227  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.254  -2.693  -1.043  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.834  -3.396   1.639  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.002  -0.623   0.148  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.134  -1.670  -1.277  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.276  -1.836   0.061  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.192  -4.861   0.601  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.717  -4.257  -0.977  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.831  -4.235   0.395  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.852   6.081  -1.027  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.637   5.499   0.669  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.013   6.414   0.323  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    5    3   36                                                  
CONECT    5    4   31    6                                                  
CONECT    6   29    5    7                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   37   38   39                                             
CONECT   10    3   11    7                                                  
CONECT   11   12   10                                                       
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   42                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   43   44   45                                             
CONECT   16   14   17   46   47                                             
CONECT   17   16   18   48   49                                             
CONECT   18   17   19   50                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   51   52   53                                             
CONECT   21   19   22   54   55                                             
CONECT   22   21   23   56   57                                             
CONECT   23   22   25   24   58                                             
CONECT   24   23   59                                                       
CONECT   25   23   26   27   28                                             
CONECT   26   25   60   61   62                                             
CONECT   27   25   63   64   65                                             
CONECT   28   25                                                            
CONECT   29    6   30   66   67                                             
CONECT   30   29   31   68                                                  
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

RDKit          3D

68 69  0  0  0  0  0  0  0  0999 V2000
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   -4.6980    2.1231   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    3.4176   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    3.9575   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    3.1938   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    3.8126   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    2.9892   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.8898   -1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    1.1038   -2.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    1.1941   -3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    0.3739   -3.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.7594   -4.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    2.1434   -5.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855   -0.2426   -4.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    0.0120   -3.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -0.0661   -2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563   -1.0910   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1888   -2.4894    0.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0077   -3.4739    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -2.6723    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2252   -1.6413   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4413   -2.4999    2.2598 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    5.3652   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0577    2.2406   -3.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385    0.7655   -3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.6609   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335    2.7790   -5.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    2.0908   -6.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5569   -0.2222   -5.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    1.0038   -4.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -0.6953   -4.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5604   -3.2403   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480   -2.5132   -3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -2.5001   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8776   -1.6706    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2755   -1.8361    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -4.8613    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -4.2569   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -4.2350    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    6.0808   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    5.4988    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    6.4144    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 10  2  0
 11 12  1  0
  5  4  2  0
 12 13  1  0
  4  3  1  0
 13 14  2  0
  6 29  1  0
 14 16  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 16 17  1  0
 31  5  1  0
 17 18  1  0
 18 19  2  0
 31 32  2  0
 19 21  1  0
 10 11  1  0
 21 22  1  0
  7  8  1  0
 22 23  1  0
  5  6  1  0
 23 25  1  0
  3  2  1  0
 25 26  1  0
 10  7  1  0
 25 27  1  0
  2  1  1  0
 25 28  1  1
  7  6  2  0
 23 24  1  0
  8  9  1  0
 19 20  1  0
  4 36  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 16 46  1  0
 16 47  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  6
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 24 59  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆ClNO₅

Average Mass

466.0200 Da

Monoisotopic Mass

465.22820 Da

IUPAC Name

5-{[(2E,6E,10R)-11-chloro-10-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-4,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one

Traditional Name

5-{[(2E,6E,10R)-11-chloro-10-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-4,6-dimethoxy-2,3-dihydroisoindol-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C2C(=O)N([H])C([H])([H])C2=C1OC([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(Cl)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H36ClNO5/c1-16(10-11-21(28)25(3,4)26)8-7-9-17(2)12-13-32-23-20(30-5)14-18-19(22(23)31-6)15-27-24(18)29/h8,12,14,21,28H,7,9-11,13,15H2,1-6H3,(H,27,29)/b16-8+,17-12+/t21-/m1/s1

InChI Key

XHARUSJPEBQZJG-LIWSNNFWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Emericella sp.	JEOL database	Zhang, G., et al, Phytochem. 72, 1436 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Carboxamide group
Chlorohydrin
Halohydrin
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Ether
Organic oxygen compound
Organic oxide
Organopnictogen compound
Alkyl chloride
Hydrocarbon derivative
Organic nitrogen compound
Alkyl halide
Alcohol
Organochloride
Organonitrogen compound
Organooxygen compound
Organohalogen 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	4.75	ALOGPS
logP	4.22	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.25	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.02 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	130.1 m³·mol⁻¹	ChemAxon
Polarizability	50.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

27022409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53388918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, G., et al. (2011). Zhang, G., et al, Phytochem. 72, 1436 (2011). Phytochem..

Showing NP-Card for emeriphenolicin A (NP0040536)

MOL for NP0040536 (emeriphenolicin A)

3D MOL for NP0040536 (emeriphenolicin A)

3D SDF for NP0040536 (emeriphenolicin A)

3D-SDF for NP0040536 (emeriphenolicin A)

PDB for NP0040536 (emeriphenolicin A)

3D PDB for NP0040536 (emeriphenolicin A)

SMILES for NP0040536 (emeriphenolicin A)

INCHI for NP0040536 (emeriphenolicin A)

Structure for NP0040536 (emeriphenolicin A)

3D Structure for NP0040536 (emeriphenolicin A)