NP-MRD: Showing NP-Card for Notoamide D (NP0006908)

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Record Information

Version

2.0

Created at

2020-12-09 03:49:33 UTC

Updated at

2024-09-03 04:16:16 UTC

NP-MRD ID

NP0006908

Natural Product DOI

https://doi.org/10.57994/0598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoamide D

Provided By

NPAtlas

Description

Notoamide D is found in Aspergillus sp. Notoamide D was first documented in 2015 (PMID: 26061478). Based on a literature review very few articles have been published on notoamide D (PMID: 37097072).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

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M  END


  Mrv1652306242118363D          

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    2.6115   -0.1320    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1197    2.9042    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    2.2313    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5403   -1.3514   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1379    3.7858   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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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 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 20  6  1  0  0  0  0
 33 23  1  0  0  0  0
 33  6  1  0  0  0  0
 13  8  1  0  0  0  0
 30 26  1  0  0  0  0
 19 12  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  4 37  1  0  0  0  0
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 29 63  1  0  0  0  0
 30 64  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0006908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C(N([H])[C@]1(N1C(=O)[C@@]4([H])N(C(=O)[C@]1([H])C2([H])[H])C([H])([H])C([H])([H])C4([H])[H])C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=C(OC(C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1

> <INCHI_KEY>
ZPTMKNVJQZMLNE-SSQYTKQRSA-N

> <FORMULA>
C26H31N3O4

> <MOLECULAR_WEIGHT>
449.551

> <EXACT_MASS>
449.23145649

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87216428706427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.4977837096666664

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.310207731639416

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.745282349602213

> <JCHEM_PKA_STRONGEST_BASIC>
0.28683782971198646

> <JCHEM_POLAR_SURFACE_AREA>
82.11

> <JCHEM_REFRACTIVITY>
126.04389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
  3  2  1  6
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  3  5  1  0
  6  3  1  0
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  8  9  2  0
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  9 20  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  0
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 20  6  1  0
 33 23  1  0
 33  6  1  0
 13  8  1  0
 30 26  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
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 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  1
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      -0.121  -4.263  -1.123  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.009  -3.081  -0.566  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.174  -2.309  -0.031  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.275  -2.715   1.417  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.389  -2.759  -0.760  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.829  -0.846  -0.229  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.375  -0.619   0.552  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.445  -0.201  -0.273  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.008  -0.183  -1.570  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.863   0.193  -2.593  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.171   0.555  -2.313  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.628   0.541  -1.002  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.768   0.166   0.008  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.272   0.160   1.375  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.507   0.496   1.686  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.448   0.902   0.625  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.956   2.292   0.989  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.601  -0.106   0.650  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.908   0.887  -0.659  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.395  -0.598  -1.625  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.560  -1.710  -2.458  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.286   0.484  -2.197  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.803   1.131  -0.946  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.159   1.693  -1.104  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.661   1.857  -2.246  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.917   2.058   0.038  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.139   2.793   0.285  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.249   2.915   1.784  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.592   1.604   2.242  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.395   1.603   1.343  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.890   0.216   1.036  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.389  -0.723   1.649  0.00  0.00           O+0
HETATM   33  N   UNK     0      -1.861   0.079   0.050  0.00  0.00           N+0
HETATM   34  H   UNK     0       0.768  -4.764  -1.486  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.092  -4.713  -1.209  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.974  -2.604  -0.460  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.012  -1.919   2.137  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.272  -3.201   1.639  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.555  -3.551   1.686  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.843  -3.615  -0.178  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.200  -1.990  -0.777  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.246  -3.146  -1.769  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.521  -0.726   1.597  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.528   0.210  -3.617  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.844   0.849  -3.110  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.611  -0.132   2.179  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.886   0.493   2.700  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.120   2.904   1.388  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.707   2.231   1.799  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.390   2.818   0.124  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.991  -0.133   1.677  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.145  -1.077   0.340  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.373   0.155  -0.104  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.540  -1.351  -3.389  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.046   0.122  -2.882  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.625   1.206  -2.717  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.135   1.958  -0.592  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.138   3.786  -0.208  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.021   2.177  -0.043  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.613   3.746   2.131  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.296   2.980   2.137  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.227   0.737   2.064  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.267   1.738   3.287  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.607   2.298   1.621  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   37   38   39                                             
CONECT    5    3   40   41   42                                             
CONECT    6    3    7   20   33                                             
CONECT    7    6    8   43                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15   46                                                  
CONECT   15   14   16   47                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16   48   49   50                                             
CONECT   18   16   51   52   53                                             
CONECT   19   16   12                                                       
CONECT   20    9   21   22    6                                             
CONECT   21   20   54                                                       
CONECT   22   20   23   55   56                                             
CONECT   23   22   24   33   57                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   58   59                                             
CONECT   28   27   29   60   61                                             
CONECT   29   28   30   62   63                                             
CONECT   30   29   31   26   64                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   23    6                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
   -0.1214   -4.2630   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -3.0811   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -2.3088   -0.0307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2752   -2.7153    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -2.7593   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -0.8460   -0.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3751   -0.6189    0.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.2005   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -0.1825   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8630    0.1930   -2.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.5549   -2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    0.5413   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.1656    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    0.1597    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    0.4959    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4482    0.9018    0.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9563    2.2924    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012   -0.1062    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.8873   -0.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -0.5978   -1.6252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5597   -1.7104   -2.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    0.4839   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    1.1314   -0.9464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1588    1.6931   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608    1.8566   -2.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    2.0580    0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386    2.7926    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    2.9150    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    1.6037    2.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    1.6028    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8896    0.2164    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894   -0.7234    1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    0.0794    0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -4.7637   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -4.7134   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.6039   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.9187    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718   -3.2006    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -3.5506    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -3.6145   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -1.9904   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -3.1461   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -0.7259    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.2102   -3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437    0.8494   -3.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -0.1320    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865    0.4932    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    2.9042    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    2.2313    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    2.8182    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9911   -0.1333    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -1.0766    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735    0.1554   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -1.3514   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464    0.1221   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    1.2060   -2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    1.9577   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379    3.7858   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0210    2.1768   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    3.7458    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961    2.9800    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266    0.7374    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    1.7383    3.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    2.2976    1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  6  3  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 16 19  1  0
  9 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 20  6  1  0
 33 23  1  0
 33  6  1  0
 13  8  1  0
 30 26  1  0
 19 12  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  1
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(-)-Notoamide D	ChEBI

Chemical Formula

C₂₆H₃₁N₃O₄

Average Mass

449.5510 Da

Monoisotopic Mass

449.23146 Da

IUPAC Name

(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

Traditional Name

(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.0^{2,11}.0^{5,10}.0^{14,22}.0^{16,20}]tricosa-2(11),3,5(10),8-tetraene-15,21-dione

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)[C@@]12NC3=C(C=CC4=C3C=CC(C)(C)O4)[C@]1(O)C[C@@H]1N2C(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1

InChI Key

ZPTMKNVJQZMLNE-SSQYTKQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, C3D6O, simulated)	zhangcuixian@gzucm.edu.cn	guangzhou university of Chinese medicine	zhangcuixian	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp.	NPAtlas	17304611
versicolor CGF 9-1-2		Not Available

Species Where Detected

Species Name	Source	Reference
Aspergillus versicolor NRRL 35600	KNApSAcK Database	22123792

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	2.74	ALOGPS
logP	2.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	126.04 m³·mol⁻¹	ChemAxon
Polarizability	48.87 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010651

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039874

Chemspider ID

17214559

KEGG Compound ID

Not Available

BioCyc ID

CPD-17361

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

145686

Good Scents ID

Not Available

References

General References

Wang B, Park EM, King JB, Mattes AO, Nimmo SL, Clendinen C, Edison AS, Anklin C, Cichewicz RH: Transferring Fungi to a Deuterium-Enriched Medium Results in Assorted, Conditional Changes in Secondary Metabolite Production. J Nat Prod. 2015 Jun 26;78(6):1415-21. doi: 10.1021/acs.jnatprod.5b00337. Epub 2015 Jun 10. [PubMed:26061478 ]
Hu JS, He YP, Zhou FG, Wu PP, Chen LY, Ni C, Zhang ZK, Xiao XJ, An LK, He XX, Zhang CX: New Indole Diketopiperazine Alkaloids from Soft Coral-Associated Epiphytic Fungus Aspergillus versicolor CGF 9-1-2. Chem Biodivers. 2023 Jun;20(6):e202300301. doi: 10.1002/cbdv.202300301. Epub 2023 May 17. [PubMed:37097072 ]

Showing NP-Card for Notoamide D (NP0006908)

MOL for NP0006908 (Notoamide D)

3D MOL for NP0006908 (Notoamide D)

3D SDF for NP0006908 (Notoamide D)

3D-SDF for NP0006908 (Notoamide D)

PDB for NP0006908 (Notoamide D)

3D PDB for NP0006908 (Notoamide D)

SMILES for NP0006908 (Notoamide D)

INCHI for NP0006908 (Notoamide D)

Structure for NP0006908 (Notoamide D)

3D Structure for NP0006908 (Notoamide D)