NP-MRD: Showing NP-Card for Asperglaucide (NP0023600)

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Record Information

Version

2.0

Created at

2021-01-06 08:39:30 UTC

Updated at

2021-07-15 17:42:11 UTC

NP-MRD ID

NP0023600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperglaucide

Provided By

NPAtlas

Description

Asperglaucide is found in Acanthophora spicifera, Ageratina conyzoides, Arisaema erubescens, Artemisia annua , Artemisia anomala, Aspergillus, Aspergillus restrictus, Centipeda minima, Croton hieronymi , Tabernaemontana divaricata, Euphorbia kansui, Goniothalamus sesquipedalis, Hypericum japonicum, Lycium chinense, Moringa oleifera, Morus alba, Ophiocordyceps sinensis, Orthosiphon stamineus , Pierreodendron kerstingii Little., Piper wallichii, Polygonum chinensis L., Pongamia pinnata, Spiraea formosana , Tribulus terrestris , Tripterygium wilfordii and Dendroviguiera sylvatica. Asperglaucide was first documented in 2017 (PMID: 29158611). Based on a literature review very few articles have been published on (2S)-N-[(2S)-1-(acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanimidic acid (PMID: 32275482) (PMID: 31136898) (PMID: 30658506).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120433D          

 61 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242120433D          

 61 63  0  0  0  0            999 V2000
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   -5.7760    2.4373   -1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.9119   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.4201    4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.2925    4.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.1565    4.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -1.7887    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -2.3201    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.9260   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    1.5661    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.4139   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.5580   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.0224   -4.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707   -0.4584   -4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -0.2842   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2297    3.9762   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.9473   -2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9856   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 13  8  1  0  0  0  0
 24 19  1  0  0  0  0
 33 28  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  6  0  0  0
  7 40  1  0  0  0  0
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  9 42  1  0  0  0  0
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 17 48  1  1  0  0  0
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 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1

> <INCHI_KEY>
VZPAURMDJZOGHU-DQEYMECFSA-N

> <FORMULA>
C27H28N2O4

> <MOLECULAR_WEIGHT>
444.531

> <EXACT_MASS>
444.20490739

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.589763398063866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-phenyl-2-[(2S)-3-phenyl-2-(phenylformamido)propanamido]propyl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.9912943369999994

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.169641981013303

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820533081744856

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2995821608649534

> <JCHEM_POLAR_SURFACE_AREA>
84.5

> <JCHEM_REFRACTIVITY>
126.43110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-phenyl-2-[(2S)-3-phenyl-2-(phenylformamido)propanamido]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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    6.5707   -0.4584   -4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6562    0.2960   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.2539    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.0791    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2543    0.9856   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
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  6 14  1  0
 14 15  1  0
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 23 24  2  0
 17 25  1  0
 25 26  1  0
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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 13  8  1  0
 24 19  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
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 13 46  1  0
 14 47  1  0
 17 48  1  1
 18 49  1  0
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 24 55  1  0
 25 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  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       4.209  -0.371   4.441  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.063  -0.348   2.935  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.698   0.558   2.351  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.332  -1.198   2.228  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.019  -1.403   0.911  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.281  -0.346   0.173  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.008   0.810  -0.393  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.007   0.465  -1.402  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.599   0.368  -2.745  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.519   0.040  -3.727  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.849  -0.200  -3.427  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.257  -0.104  -2.095  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.309   0.228  -1.117  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.068  -0.013   0.881  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.233  -0.026   0.302  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.361  -0.334  -0.889  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.388   0.334   1.146  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.783  -0.950   1.882  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.158  -1.991   0.892  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.469  -2.047   0.489  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.914  -2.978  -0.425  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.981  -3.881  -0.941  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.659  -3.843  -0.550  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.272  -2.895   0.362  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.520   0.793   0.348  0.00  0.00           N+0
HETATM   26  C   UNK     0      -3.092   2.043   0.635  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.639   2.744   1.561  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.221   2.540  -0.143  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.854   3.726   0.247  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.911   4.245  -0.451  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.402   3.622  -1.574  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.776   2.437  -1.971  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.713   1.912  -1.271  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.464  -1.420   4.704  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.011   0.293   4.785  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.221  -0.157   4.905  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.900  -1.789   0.309  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.336  -2.320   0.896  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.913  -0.926  -0.800  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.349   1.566   0.359  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.210   1.414  -0.962  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.546   0.558  -2.976  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.164  -0.022  -4.755  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.571  -0.458  -4.209  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.285  -0.284  -1.821  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.656   0.296  -0.097  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.203   0.254   1.899  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.088   1.079   1.892  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.607  -0.748   2.607  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.935  -1.357   2.469  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.206  -1.356   0.871  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.953  -3.008  -0.731  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.348  -4.606  -1.664  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.965  -4.553  -0.970  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.224  -2.882   0.658  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.886   0.199  -0.415  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.468   4.217   1.139  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.377   5.166  -0.116  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.230   3.976  -2.172  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.163   1.947  -2.859  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.254   0.986  -1.613  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37   38                                             
CONECT    6    5    7   14   39                                             
CONECT    7    6    8   40   41                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12    8   46                                                  
CONECT   14    6   15   47                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25   48                                             
CONECT   18   17   19   49   50                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21   51                                                  
CONECT   21   20   22   52                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   19   55                                                  
CONECT   25   17   26   56                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   57                                                  
CONECT   30   29   31   58                                                  
CONECT   31   30   32   59                                                  
CONECT   32   31   33   60                                                  
CONECT   33   32   28   61                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    4.2089   -0.3708    4.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -0.3484    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.5582    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.1985    2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -1.4034    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.3458    0.1730 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0084    0.8099   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    0.4645   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.3682   -2.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    0.0404   -3.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -0.1996   -3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573   -0.1036   -2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.2283   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -0.0126    0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.0259    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.3336   -0.8888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879    0.3335    1.1457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7825   -0.9498    1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -1.9911    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -2.0466    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -2.9785   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -3.8812   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -3.8427   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -2.8952    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204    0.7926    0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    2.0426    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    2.7438    1.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    2.5402   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8538    3.7257    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113    4.2448   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    3.6216   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760    2.4373   -1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.9119   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -1.4201    4.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.2925    4.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.1565    4.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -1.7887    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -2.3201    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -0.9260   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    1.5661    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.4139   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.5580   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -0.0224   -4.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707   -0.4584   -4.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2847   -0.2842   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562    0.2960   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.2539    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.0791    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.7477    2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -1.3568    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -1.3561    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -3.0076   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -4.6060   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653   -4.5531   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.8818    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    0.1985   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    4.2166    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3768    5.1656   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297    3.9762   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1629    1.9473   -2.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9856   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 13  8  1  0
 24 19  1  0
 33 28  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  6
  7 40  1  0
  7 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(2S)-1-(Acetyloxy)-3-phenylpropan-2-yl]-2-{[hydroxy(phenyl)methylidene]amino}-3-phenylpropanimidate	Generator
Aurantiamide acetate	MeSH
N-Benzoyl-1-phenylalanyl-1-phenylalaninol acetate	MeSH
N-Benzoyl-phe-phe-ol-acetate	MeSH
Lyciumamide	MeSH
N-Benzoylphenylalanylphenylalinol acetate	MeSH

Chemical Formula

C₂₇H₂₈N₂O₄

Average Mass

444.5310 Da

Monoisotopic Mass

444.20491 Da

IUPAC Name

(2S)-3-phenyl-2-[(2S)-3-phenyl-2-(phenylformamido)propanamido]propyl acetate

Traditional Name

(2S)-3-phenyl-2-[(2S)-3-phenyl-2-(phenylformamido)propanamido]propyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1

InChI Key

VZPAURMDJZOGHU-DQEYMECFSA-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
Acanthophora spicifera	-	KNApSAcK
Ageratina conyzoides	Plant	KNApSAcK
Arisaema erubescens	LOTUS Database	35616633
Artemisia annua	Plant	KNApSAcK
Artemisia anomala	LOTUS Database	35616633
Aspergillus	NPAtlas	943409
Aspergillus restrictus	LOTUS Database	35616633
Centipeda minima	LOTUS Database	35616633
Croton hieronymi	Plant	KNApSAcK
Ervatamia coronaria	LOTUS Database	35616633
Euphorbia kansui	LOTUS Database	35616633
Goniothalamus sesquipedalis	LOTUS Database	35616633
Hypericum japonicum	LOTUS Database	35616633
Lycium chinense	LOTUS Database	35616633
Moringa oleifera	LOTUS Database	35616633
Morus alba	LOTUS Database	35616633
Ophiocordyceps sinensis	LOTUS Database	35616633
Orthosiphon stamineus	Plant	KNApSAcK
Pierreodendron kerstingii Little.	Plant	KNApSAcK
Piper wallichii	LOTUS Database	35616633
Polygonum chinensis L.	Plant	KNApSAcK
Pongamia pinnata	LOTUS Database	35616633
Spiraea formosana	Plant	KNApSAcK
Tribulus terrestris	Plant	KNApSAcK
Tripterygium wilfordii	Plant	KNApSAcK
Viguiera sylvatica	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.54	ALOGPS
logP	3.99	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.5 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	126.43 m³·mol⁻¹	ChemAxon
Polarizability	48.59 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

NPA005432

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8202057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10026486

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jaderson M, Park JH: Effect of storage temperature and duration on concentrations of 27 fungal secondary metabolites spiked into floor dust from an office building. J Occup Environ Hyg. 2020 May;17(5):220-230. doi: 10.1080/15459624.2020.1734205. Epub 2020 Apr 10. [PubMed:32275482 ]
Tran HT, Gao X, Kretschmer N, Pferschy-Wenzig EM, Raab P, Pirker T, Temml V, Schuster D, Kunert O, Huynh L, Bauer R: Anti-inflammatory and antiproliferative compounds from Sphaeranthus africanus. Phytomedicine. 2019 Sep;62:152951. doi: 10.1016/j.phymed.2019.152951. Epub 2019 May 6. [PubMed:31136898 ]
Ingenbleek L, Sulyok M, Adegboye A, Hossou SE, Kone AZ, Oyedele AD, Kisito CSKJ, Dembele YK, Eyangoh S, Verger P, Leblanc JC, Le Bizec B, Krska R: Regional Sub-Saharan Africa Total Diet Study in Benin, Cameroon, Mali and Nigeria Reveals the Presence of 164 Mycotoxins and Other Secondary Metabolites in Foods. Toxins (Basel). 2019 Jan 17;11(1). pii: toxins11010054. doi: 10.3390/toxins11010054. [PubMed:30658506 ]
Sklenar F, Jurjevic Z, Zalar P, Frisvad JC, Visagie CM, Kolarik M, Houbraken J, Chen AJ, Yilmaz N, Seifert KA, Coton M, Deniel F, Gunde-Cimerman N, Samson RA, Peterson SW, Hubka V: Phylogeny of xerophilic aspergilli (subgenus Aspergillus) and taxonomic revision of section Restricti. Stud Mycol. 2017 Sep;88:161-236. doi: 10.1016/j.simyco.2017.09.002. Epub 2017 Sep 27. [PubMed:29158611 ]

Showing NP-Card for Asperglaucide (NP0023600)

MOL for NP0023600 (Asperglaucide)

3D MOL for NP0023600 (Asperglaucide)

3D SDF for NP0023600 (Asperglaucide)

3D-SDF for NP0023600 (Asperglaucide)

PDB for NP0023600 (Asperglaucide)

3D PDB for NP0023600 (Asperglaucide)

SMILES for NP0023600 (Asperglaucide)

INCHI for NP0023600 (Asperglaucide)

Structure for NP0023600 (Asperglaucide)

3D Structure for NP0023600 (Asperglaucide)