NP-MRD: Showing NP-Card for Aspergillicin H (NP0044748)

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Record Information

Version

2.0

Created at

2022-02-24 21:14:38 UTC

Updated at

2026-02-14 08:01:56 UTC

NP-MRD ID

NP0044748

Natural Product DOI

https://doi.org/10.57994/6826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergillicin H

Description

Aspergillicin H was first documented in 2022 (PMID: 35045259).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222142D          

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M  END

     RDKit          3D

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  3  2  1  0
  2  1  1  0
  3 52  1  0
 52 51  2  0
  8 49  1  0
 49 50  1  0
 49 47  1  0
 47 48  2  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 43 42  1  0
 42 40  1  0
 40 41  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 35 39  1  0
 51  6  1  0
 42 46  1  0
 40 39  1  0
 39 94  1  6
 38 92  1  0
 38 93  1  0
 37 90  1  0
 37 91  1  0
 36 88  1  0
 36 89  1  0
 29 80  1  1
 28 79  1  0
 21 74  1  1
 22 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 19 70  1  6
 20 71  1  0
 20 72  1  0
 20 73  1  0
 12 62  1  6
 11 61  1  0
  8 60  1  6
  7 58  1  0
  7 59  1  0
  5 57  1  0
  4 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 52106  1  0
 51105  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 46101  1  1
 45 99  1  0
 45100  1  0
 44 97  1  0
 44 98  1  0
 43 95  1  0
 43 96  1  0
 13 63  1  1
 14 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 30 81  1  1
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
M  END


  Mrv1652302242222142D          

 54 57  0  0  1  0            999 V2000
   13.9888    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8556    3.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0839    3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1791    1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5405    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6357    1.3726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4074    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0459    1.1419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390    0.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3848   -0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8624   -1.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937   -0.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2362   -1.0700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0854   -1.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124   -2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4902   -2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616   -3.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2085   -0.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7430    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3052   -0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9848    1.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9937    2.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    1.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303    2.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2255    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    2.1256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4538    1.3115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    2.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521    3.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    1.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104    0.7279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489    0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773   -0.0862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875   -0.3169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8260   -0.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6928   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826   -1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8295   -1.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737    3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4454    3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  1  0  0  0
 12 21  2  0  0  0  0
 11 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  9 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 42 50  2  0  0  0  0
 35 51  2  0  0  0  0
 28 52  2  0  0  0  0
  6 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(OC)C=C1)N(C)C(=O)[C@]1([H])CCCN1C2=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H54N6O9/c1-20(2)29-36(49)43-18-10-12-27(43)35(48)42-17-9-11-26(42)34(47)41(7)28(19-24-13-15-25(51-8)16-14-24)32(45)40-30(21(3)4)37(50)52-22(5)31(33(46)39-29)38-23(6)44/h13-16,20-22,26-31H,9-12,17-19H2,1-8H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26+,27+,28+,29-,30+,31+/m1/s1

> <INCHI_KEY>
QDLQNCCOPGFZAQ-XIORJYECSA-N

> <FORMULA>
C37H54N6O9

> <MOLECULAR_WEIGHT>
726.872

> <EXACT_MASS>
726.395227343

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.40049979902292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-bis(propan-2-yl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosan-12-yl]acetamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.6343292499999992

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.070001515525275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.618104825603927

> <JCHEM_PKA_STRONGEST_BASIC>
-1.818885534319985

> <JCHEM_POLAR_SURFACE_AREA>
183.75999999999996

> <JCHEM_REFRACTIVITY>
188.24670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,9R,12S,13R,16S,19S,22S)-9,16-diisopropyl-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosan-12-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0      26.112   7.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      25.864   6.260   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      24.423   5.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.175   4.196   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.734   3.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.542   4.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.102   4.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.853   2.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.294   3.107   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      22.486   2.132   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      22.286   0.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.118  -0.838   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      22.143  -2.029   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.708  -1.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.108  -1.997   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      18.826  -3.511   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      19.996  -4.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.448  -3.999   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.715  -6.026   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.749   0.069   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.656  -0.926   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.787   0.803   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.836  -0.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.238   2.276   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.388   4.190   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      18.661   3.537   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      18.910   5.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.221   2.993   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.029   3.968   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      15.780   2.448   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      15.956   5.506   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.471   5.912   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.625   4.625   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.589   3.423   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      14.340   1.903   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.899   1.359   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      14.091   0.384   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      11.531   2.065   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.436   0.981   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.129  -0.394   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      12.651  -0.161   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      13.843  -1.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.283  -0.592   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      16.475  -1.567   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      17.916  -1.022   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.164   0.498   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.035  -2.111   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.227  -3.087   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.594  -2.656   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.748  -2.220   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.532   0.928   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.972   1.473   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.791   6.146   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.231   6.691   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14                                                            
CONECT   21   12                                                            
CONECT   22   11   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9                                                            
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   52                                                  
CONECT   29   28   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36   51                                                  
CONECT   36   35   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   15   46                                                  
CONECT   46   45                                                            
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   42                                                            
CONECT   51   35                                                            
CONECT   52   28                                                            
CONECT   53    6   54                                                       
CONECT   54   53    3                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₄N₆O₉

Average Mass

726.8720 Da

Monoisotopic Mass

726.39523 Da

IUPAC Name

N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-9,16-bis(propan-2-yl)-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosan-12-yl]acetamide

Traditional Name

N-[(3S,9R,12S,13R,16S,19S,22S)-9,16-diisopropyl-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentaazatricyclo[20.3.0.0^{3,7}]pentacosan-12-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(OC)C=C1)N(C)C(=O)[C@]1([H])CCCN1C2=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C37H54N6O9/c1-20(2)29-36(49)43-18-10-12-27(43)35(48)42-17-9-11-26(42)34(47)41(7)28(19-24-13-15-25(51-8)16-14-24)32(45)40-30(21(3)4)37(50)52-22(5)31(33(46)39-29)38-23(6)44/h13-16,20-22,26-31H,9-12,17-19H2,1-8H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26+,27+,28+,29-,30+,31+/m1/s1

InChI Key

QDLQNCCOPGFZAQ-XIORJYECSA-N

Experimental Spectra

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 800.0, Chloroform-d, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200.0, Chloroform-d, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspergillus caelatus		Not Available
Aspergillus caelatus	Linington's dataset npmrd_submissions_20220207	35045259

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	2.01	ALOGPS
logP	0.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	183.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	188.25 m³·mol⁻¹	ChemAxon
Polarizability	76.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wang X, Serrano R, Gonzalez-Menendez V, Mackenzie TA, Ramos MC, Frisvad JC, Larsen TO: A Molecular Networking Based Discovery of Diketopiperazine Heterodimers and Aspergillicins from Aspergillus caelatus. J Nat Prod. 2022 Jan 28;85(1):25-33. doi: 10.1021/acs.jnatprod.1c00526. Epub 2022 Jan 19. [PubMed:35045259 ]
DOI: 10.1021/acs.jnatprod.1c00526
PMID: 35045259

Showing NP-Card for Aspergillicin H (NP0044748)

MOL for NP0044748 (Aspergillicin H)

3D MOL for NP0044748 (Aspergillicin H)

3D SDF for NP0044748 (Aspergillicin H)

3D-SDF for NP0044748 (Aspergillicin H)

PDB for NP0044748 (Aspergillicin H)

3D PDB for NP0044748 (Aspergillicin H)

SMILES for NP0044748 (Aspergillicin H)

INCHI for NP0044748 (Aspergillicin H)

Structure for NP0044748 (Aspergillicin H)

3D Structure for NP0044748 (Aspergillicin H)