NP-MRD: Showing NP-Card for Notoamide N (NP0008359)

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Record Information

Version

2.0

Created at

2020-12-09 05:58:06 UTC

Updated at

2021-07-15 17:00:12 UTC

NP-MRD ID

NP0008359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoamide N

Provided By

NPAtlas

Description

Notoamide N is found in Aspergillus sp. Based on a literature review very few articles have been published on Notoamide N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106093D          

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  Mrv1652306242106093D          

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  2  1  1  6  0  0  0
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  4  5  2  0  0  0  0
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  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 14 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 13  2  1  0  0  0  0
 29 14  1  0  0  0  0
 12  6  2  0  0  0  0
 16 25  1  1  0  0  0
 34  7  1  0  0  0  0
 28 16  1  0  0  0  0
 24 20  1  0  0  0  0
  1 35  1  0  0  0  0
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 34 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]2(C3=C1C1=C(OC(C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C(Cl)=C3[H])C([H])([H])[C@@]13N([H])C(=O)[C@@]4(N(C1=O)C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClN3O4/c1-22(2)8-6-13-17-14(10-15(27)18(13)34-22)25(20(32)28-17)12-26-16(23(25,3)4)11-24(19(31)29-26)7-5-9-30(24)21(26)33/h6,8,10,16H,5,7,9,11-12H2,1-4H3,(H,28,32)(H,29,31)/t16-,24-,25+,26-/m0/s1

> <INCHI_KEY>
OYYJASXCEOMRMB-GZCJIMSASA-N

> <FORMULA>
C26H28ClN3O4

> <MOLECULAR_WEIGHT>
481.98

> <EXACT_MASS>
481.1768341

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.60993499771255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,3R,3'S,7'S)-5-chloro-4',4',7,7-tetramethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.646463395333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.623092974025177

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.364223231009673

> <JCHEM_PKA_STRONGEST_BASIC>
-2.818866060620759

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
128.2248

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3R,3'S,7'S)-5-chloro-4',4',7,7-tetramethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 29 14  1  0
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 31 61  1  0
 34 62  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      -6.645   2.002  -1.319  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.895   1.242  -0.224  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.684   1.429   1.081  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.820  -0.189  -0.532  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.687  -0.841  -0.621  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.395  -0.167  -0.413  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.196  -0.835  -0.502  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.977  -0.213  -0.308  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.071   1.141  -0.018  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.257   1.815   0.073  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -2.290   3.535   0.446  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -3.461   1.159  -0.127  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.656   1.826  -0.038  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.121  -1.180  -0.462  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.995  -0.904  -1.665  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.295  -0.576  -1.145  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.458  -1.194  -1.807  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.603  -1.056  -0.934  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.629  -1.777  -1.036  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.451   0.017   0.093  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.681   0.438   0.751  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   1.616  -0.070  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.896   2.248  -0.647  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.954   1.184  -0.663  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.658   0.888  -1.192  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.879   1.757  -1.658  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.287  -0.282   1.053  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.366  -1.149   0.254  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.995  -1.323   0.745  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.794  -2.769   1.229  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.588  -0.496   1.917  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.616  -2.433  -0.790  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.092  -3.550  -1.028  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.013  -2.217  -0.803  0.00  0.00           N+0
HETATM   35  H   UNK     0      -6.212   1.696  -2.279  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.720   1.742  -1.217  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.466   3.073  -1.128  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.227   0.789   1.859  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.713   1.071   0.883  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.629   2.509   1.316  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.736  -0.734  -0.694  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.682  -1.917  -0.855  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.180   1.725   0.150  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.989  -1.731  -2.411  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.522  -0.026  -2.180  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.454  -1.636  -2.712  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.462   0.823   1.766  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.459  -0.349   0.833  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.664   2.388   0.545  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.826   1.227  -0.868  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.183   2.625  -1.653  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.578   3.136  -0.061  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.800   0.646   1.369  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.690  -0.786   1.960  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.884  -2.161   0.262  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.253  -3.062   1.250  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.165  -2.797   2.294  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.473  -3.465   0.694  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.863   0.541   1.938  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.028  -0.979   2.834  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.513  -0.564   2.064  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.762  -2.934  -0.996  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3    4   13                                             
CONECT    3    2   38   39   40                                             
CONECT    4    2    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13    6                                                  
CONECT   13   12    2                                                       
CONECT   14    8   15   32   29                                             
CONECT   15   14   16   44   45                                             
CONECT   16   15   17   25   28                                             
CONECT   17   16   18   46                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27   24                                             
CONECT   21   20   22   47   48                                             
CONECT   22   21   23   49   50                                             
CONECT   23   22   24   51   52                                             
CONECT   24   23   25   20                                                  
CONECT   25   24   26   16                                                  
CONECT   26   25                                                            
CONECT   27   20   28   53   54                                             
CONECT   28   27   29   16   55                                             
CONECT   29   28   30   31   14                                             
CONECT   30   29   56   57   58                                             
CONECT   31   29   59   60   61                                             
CONECT   32   14   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    7   62                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    9                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   17                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   30                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   34                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

RDKit          3D

62 68  0  0  0  0  0  0  0  0999 V2000
   -6.6449    2.0024   -1.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952    1.2421   -0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6836    1.4291    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8198   -0.1885   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -0.8412   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954   -0.1671   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.8354   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -0.2126   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.1414   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    1.8148    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    3.5352    0.4455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    1.1588   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    1.8260   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -1.1800   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9947   -0.9042   -1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.5762   -1.1447 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4575   -1.1938   -1.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -1.0561   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -1.7771   -1.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    0.0168    0.0929 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6809    0.4376    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605    1.6163   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    2.2484   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.1837   -0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    0.8875   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    1.7567   -1.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -0.2822    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.1494    0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9945   -1.3231    0.7452 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7936   -2.7695    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.4955    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -2.4328   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -3.5495   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -2.2167   -0.8025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2118    1.6962   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7196    1.7422   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    3.0726   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272    0.7890    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125    1.0714    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292    2.5091    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -0.7336   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -1.9169   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    1.7251    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891   -1.7307   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -0.0257   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -1.6356   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    0.8227    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587   -0.3486    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642    2.3878    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257    1.2267   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829    2.6252   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    3.1362   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.6464    1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -0.7863    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -2.1607    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534   -3.0617    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -2.7968    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -3.4646    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.5413    1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.9789    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -0.5637    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -2.9340   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 16 15  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 20 18  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 14 32  1  6
 32 33  2  0
 32 34  1  0
 13  2  1  0
 29 14  1  0
 12  6  2  0
 16 25  1  1
 34  7  1  0
 28 16  1  0
 24 20  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  9 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  6
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 34 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈ClN₃O₄

Average Mass

481.9800 Da

Monoisotopic Mass

481.17683 Da

IUPAC Name

(1'S,3R,3'S,7'S)-5-chloro-4',4',7,7-tetramethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione

Traditional Name

(1'S,3R,3'S,7'S)-5-chloro-4',4',7,7-tetramethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione

CAS Registry Number

Not Available

SMILES

CC1(C)[C@@H]2C[C@]34CCCN3C(=O)[C@@]2(C[C@@]11C(=O)NC2=C1C=C(Cl)C1=C2C=CC(C)(C)O1)NC4=O

InChI Identifier

InChI=1S/C26H28ClN3O4/c1-22(2)8-6-13-17-14(10-15(27)18(13)34-22)25(20(32)28-17)12-26-16(23(25,3)4)11-24(19(31)29-26)7-5-9-30(24)21(26)33/h6,8,10,16H,5,7,9,11-12H2,1-4H3,(H,28,32)(H,29,31)/t16-,24-,25+,26-/m0/s1

InChI Key

OYYJASXCEOMRMB-GZCJIMSASA-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
Aspergillus sp.	NPAtlas	19281134

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	3.77	ALOGPS
logP	2.65	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.36	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.74 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	128.22 m³·mol⁻¹	ChemAxon
Polarizability	50.61 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA012585

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101463300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Notoamide N (NP0008359)

MOL for NP0008359 (Notoamide N)

3D MOL for NP0008359 (Notoamide N)

3D SDF for NP0008359 (Notoamide N)

3D-SDF for NP0008359 (Notoamide N)

PDB for NP0008359 (Notoamide N)

3D PDB for NP0008359 (Notoamide N)

SMILES for NP0008359 (Notoamide N)

INCHI for NP0008359 (Notoamide N)

Structure for NP0008359 (Notoamide N)

3D Structure for NP0008359 (Notoamide N)