NP-MRD: Showing NP-Card for 17-epi-notoamide Q (NP0011631)

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Record Information

Version

2.0

Created at

2021-01-05 21:15:31 UTC

Updated at

2021-07-15 17:09:29 UTC

NP-MRD ID

NP0011631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-epi-notoamide Q

Provided By

NPAtlas

Description

17-Epi-Notoamide Q belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 17-epi-notoamide Q is found in Aspergillus sp. Based on a literature review very few articles have been published on 17-Epi-Notoamide Q.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

 68 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242116573D          

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    0.9063   -1.2637    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.0398    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -1.2154    1.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.2998    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.2218    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.1096   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.4255   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.9033   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    0.0327    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.5492    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -0.2247   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    0.7074   -1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0435    1.9216   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481   -0.0754   -2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2106   -0.5251   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -1.2232   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8973   -1.3875   -4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0569   -1.7436    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.5286   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9222   -1.2324    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -0.6377    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    1.6649   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    2.7658   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    2.2768   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.4374   -3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    0.5534   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -0.9652   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 25  6  1  0  0  0  0
 35 28  1  0  0  0  0
 19  8  1  0  0  0  0
 29 24  1  0  0  0  0
 18 12  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
  9 48  1  0  0  0  0
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 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 23 58  1  0  0  0  0
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 27 60  1  0  0  0  0
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 31 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1(C(=O)N([H])C2=C1C([H])=C([H])C1=C2C([H])=C([H])C(O1)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]2(OC([H])([H])[H])N(C1=O)C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O5/c1-7-24(2,3)26(15-18-21(31)30-14-8-12-27(30,34-6)23(33)28-18)17-9-10-19-16(20(17)29-22(26)32)11-13-25(4,5)35-19/h7,9-11,13,18H,1,8,12,14-15H2,2-6H3,(H,28,33)(H,29,32)/t18-,26-,27-/m0/s1

> <INCHI_KEY>
OCKJJINPDXBXCN-OALGXETFSA-N

> <FORMULA>
C27H33N3O5

> <MOLECULAR_WEIGHT>
479.577

> <EXACT_MASS>
479.242021175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.400382409161104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,8aS)-3-{[(3S)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H,2H,3H,7H-chromeno[5,6-b]pyrrol-3-yl]methyl}-8a-methoxy-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.9901066883333325

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.585031715970612

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.593294993908199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.422639960220717

> <JCHEM_POLAR_SURFACE_AREA>
96.97000000000001

> <JCHEM_REFRACTIVITY>
133.5313

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8aS)-3-{[(3S)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-chromeno[5,6-b]pyrrol-3-yl]methyl}-8a-methoxy-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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    2.4763   -0.2998    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.2218    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3957   -0.9652   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 32 35  1  0
 25  6  1  0
 35 28  1  0
 19  8  1  0
 29 24  1  0
 18 12  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 23 58  1  0
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 27 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  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       1.257   1.472   4.056  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.140   1.286   2.767  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.140   0.780   2.142  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.047   0.242   3.210  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.760   2.034   1.589  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.203  -0.275   1.087  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.865  -0.971   0.404  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.971  -0.528  -0.395  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.033   0.262   0.141  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.306   0.315  -0.542  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.956   1.396  -0.679  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.841  -0.932  -1.082  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.446  -1.635  -0.043  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.444  -0.838   0.500  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.853  -0.624  -2.156  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.152  -1.087  -3.447  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.373  -2.294  -2.896  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.800  -1.706  -1.718  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.544  -1.729  -1.129  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.838  -2.750  -1.187  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.906  -1.264   1.963  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.325  -2.040   2.807  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.270  -1.215   1.725  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.476  -0.300   0.661  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.298   0.222   0.237  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.331   1.110  -0.851  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.525   1.426  -1.445  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.727   0.903  -1.021  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.708   0.033   0.041  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.952  -0.549   0.531  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.083  -0.225  -0.062  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.178   0.707  -1.211  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.043   1.922  -0.853  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.848  -0.075  -2.342  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.930   1.212  -1.608  0.00  0.00           O+0
HETATM   36  H   UNK     0       0.428   1.265   4.713  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.164   1.832   4.524  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.954   1.503   2.115  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.564  -0.308   4.018  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.573   1.123   3.684  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.870  -0.330   2.727  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.653   2.343   2.208  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.048   2.866   1.719  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.996   1.973   0.532  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.358  -1.626   1.244  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.332  -1.858  -0.142  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.570   0.179  -1.243  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.040   0.828   1.004  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.969  -1.351   1.342  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.960   0.060   0.948  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.211  -0.525  -0.205  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.783  -1.223  -2.034  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.109   0.429  -2.257  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.897  -1.387  -4.185  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.487  -0.272  -3.742  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.627  -2.649  -3.627  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.138  -3.053  -2.656  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.057  -1.744   2.218  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.411   1.529  -1.219  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.553   2.122  -2.298  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.922  -1.232   1.366  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.042  -0.638   0.273  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.769   1.665  -0.060  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.389   2.766  -0.511  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.529   2.277  -1.786  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.111  -0.437  -3.083  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.630   0.553  -2.839  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.396  -0.965  -1.940  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   39   40   41                                             
CONECT    5    3   42   43   44                                             
CONECT    6    3    7   21   25                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   19   47                                             
CONECT    9    8   10   48                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   18                                             
CONECT   13   12   14                                                       
CONECT   14   13   49   50   51                                             
CONECT   15   12   16   52   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   12                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   58                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26    6                                                  
CONECT   26   25   27   59                                                  
CONECT   27   26   28   60                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   31   61                                                  
CONECT   31   30   32   62                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32   63   64   65                                             
CONECT   34   32   66   67   68                                             
CONECT   35   32   28                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
    1.2570    1.4716    4.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    1.2861    2.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403    0.7800    2.1415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0469    0.2424    3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    2.0336    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -0.2751    1.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8654   -0.9710    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -0.5277   -0.3952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0327    0.2621    0.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.3150   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9557    1.3957   -0.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415   -0.9319   -1.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4464   -1.6354   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437   -0.8375    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529   -0.6242   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521   -1.0867   -3.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -2.2938   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -1.7059   -1.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.7289   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -2.7499   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.2637    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.0398    2.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -1.2154    1.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763   -0.2998    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.2218    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.1096   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.4255   -1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265    0.9033   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    0.0327    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517   -0.5492    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -0.2247   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775    0.7074   -1.2111 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0435    1.9216   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8481   -0.0754   -2.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    1.2125   -1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    1.2646    4.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    1.8320    4.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    1.5030    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -0.3075    4.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    1.1235    3.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -0.3296    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    2.3432    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    2.8659    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    1.9727    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -1.6257    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -1.8583   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    0.1787   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.8283    1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9604    0.0598    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2106   -0.5251   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7826   -1.2232   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    0.4294   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   -1.3875   -4.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -0.2715   -3.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -2.6488   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379   -3.0528   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -1.7436    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.5286   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    2.1218   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.2324    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419   -0.6377    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    1.6649   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    2.7658   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    2.2768   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -0.4374   -3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    0.5534   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -0.9652   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 32 35  1  0
 25  6  1  0
 35 28  1  0
 19  8  1  0
 29 24  1  0
 18 12  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 30 61  1  0
 31 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃N₃O₅

Average Mass

479.5770 Da

Monoisotopic Mass

479.24202 Da

IUPAC Name

(3S,8aS)-3-{[(3S)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H,2H,3H,7H-chromeno[5,6-b]pyrrol-3-yl]methyl}-8a-methoxy-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

Traditional Name

(3S,8aS)-3-{[(3S)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-chromeno[5,6-b]pyrrol-3-yl]methyl}-8a-methoxy-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

CAS Registry Number

Not Available

SMILES

CO[C@]12CCCN1C(=O)[C@H](C[C@]1(C(=O)NC3=C1C=CC1=C3C=CC(C)(C)O1)C(C)(C)C=C)NC2=O

InChI Identifier

InChI=1S/C27H33N3O5/c1-7-24(2,3)26(15-18-21(31)30-14-8-12-27(30,34-6)23(33)28-18)17-9-10-19-16(20(17)29-22(26)32)11-13-25(4,5)35-19/h7,9-11,13,18H,1,8,12,14-15H2,2-6H3,(H,28,33)(H,29,32)/t18-,26-,27-/m0/s1

InChI Key

OCKJJINPDXBXCN-OALGXETFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, 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, 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	23527875

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Alpha-amino acid or derivatives
Indole or derivatives
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
1,4-diazinane
Benzenoid
Piperazine
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Ether
Carboxylic acid derivative
Oxacycle
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen 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	2.95	ALOGPS
logP	2.99	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.53 m³·mol⁻¹	ChemAxon
Polarizability	52.4 Å³	ChemAxon
Number of Rings	5	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

NPA003646

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29419661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665368

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 17-epi-notoamide Q (NP0011631)

MOL for NP0011631 (17-epi-notoamide Q)

3D MOL for NP0011631 (17-epi-notoamide Q)

3D SDF for NP0011631 (17-epi-notoamide Q)

3D-SDF for NP0011631 (17-epi-notoamide Q)

PDB for NP0011631 (17-epi-notoamide Q)

3D PDB for NP0011631 (17-epi-notoamide Q)

SMILES for NP0011631 (17-epi-notoamide Q)

INCHI for NP0011631 (17-epi-notoamide Q)

Structure for NP0011631 (17-epi-notoamide Q)

3D Structure for NP0011631 (17-epi-notoamide Q)