NP-MRD: Showing NP-Card for Asperazine D (NP0044745)

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Record Information

Version

2.0

Created at

2022-02-24 21:14:31 UTC

Updated at

2026-02-14 08:01:56 UTC

NP-MRD ID

NP0044745

Natural Product DOI

https://doi.org/10.57994/6823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperazine D

Description

Asperazine D was first documented in 2022 (PMID: 35045259).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222142D          

 54 62  0  0  1  0            999 V2000
    3.9504    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 51 91  1  0
 52 92  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 40 83  1  0
M  END


  Mrv1652302242222142D          

 54 62  0  0  1  0            999 V2000
    3.9504    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8850    0.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0403    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9143   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9617   -0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622   -2.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -2.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0759   -1.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -2.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6992   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -3.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -4.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -5.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -2.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -0.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0137    1.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.3501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  2  0  0  0  0
 27 40  2  0  0  0  0
 20 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  2  0  0  0  0
 17 42  1  0  0  0  0
 16 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 14 52  1  1  0  0  0
 14 53  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3(C4=C(N[C@]3([H])N1C(=O)[C@@H](CC1=CC=CC=C1)N(C)C2=O)C=CC=C4)C1=CC=C2NC=C(C[C@@H]3NC(=O)[C@@H](CC4=CC=CC=C4)N(C)C3=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H40N6O4/c1-46-34(19-25-11-5-3-6-12-25)37(49)44-33(38(46)50)21-27-24-43-31-18-17-28(22-29(27)31)42-23-36-39(51)47(2)35(20-26-13-7-4-8-14-26)40(52)48(36)41(42)45-32-16-10-9-15-30(32)42/h3-18,22,24,33-36,41,43,45H,19-21,23H2,1-2H3,(H,44,49)/t33-,34+,35+,36-,41+,42-/m0/s1

> <INCHI_KEY>
GDVBYLCTHPBZFZ-UAYVYMFMSA-N

> <FORMULA>
C42H40N6O4

> <MOLECULAR_WEIGHT>
692.82

> <EXACT_MASS>
692.311103792

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.48189210513051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-5-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.306149875666666

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871722664030006

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244835614701978

> <JCHEM_PKA_STRONGEST_BASIC>
1.7196019483053606

> <JCHEM_POLAR_SURFACE_AREA>
117.85

> <JCHEM_REFRACTIVITY>
208.07409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-5-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

> <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  O   UNK     0       7.374   3.795   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.664   2.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.119   1.777   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.409   0.265   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.863  -0.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.284   2.784   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.738   2.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.903   3.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.358   2.781   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.648   1.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.483   0.261   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.028   0.767   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.499   1.275   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.789  -0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.440  -0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.316   0.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.662  -1.321   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.542  -2.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.887  -3.979   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.353  -4.109   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.423  -5.336   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.032  -4.831   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.001  -3.291   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.228  -2.361   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.648  -2.959   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.875  -2.029   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.294  -2.627   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.486  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.905  -4.753   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.097  -6.281   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.869  -7.211   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.061  -8.739   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.480  -9.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.708  -8.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.516  -6.879   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.259  -5.085   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.450  -6.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.839  -4.487   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.612  -5.417   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.522  -1.697   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.473  -2.845   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.127  -1.451   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.971   1.467   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       5.626   2.861   0.000  0.00  0.00           H+0
HETATM   45  N   UNK     0       3.848   2.520   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.499   1.777   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.788   0.265   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.624  -0.742   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.169  -0.237   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.121   1.275   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.044   2.282   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0       7.954   0.770   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0       8.244  -0.742   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.533  -2.255   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5   53                                                  
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    2   14   43                                                  
CONECT   14   13   15   52   53                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   43   47                                             
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   25   39                                                  
CONECT   39   38                                                            
CONECT   40   27                                                            
CONECT   41   20   23   42                                                  
CONECT   42   41   17                                                       
CONECT   43   16   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   16   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   14                                                            
CONECT   53   14    4   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₀N₆O₄

Average Mass

692.8200 Da

Monoisotopic Mass

692.31110 Da

IUPAC Name

(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-5-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

Traditional Name

(1R,4R,7S,9S)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-4-methyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-5-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3(C4=C(N[C@]3([H])N1C(=O)[C@@H](CC1=CC=CC=C1)N(C)C2=O)C=CC=C4)C1=CC=C2NC=C(C[C@@H]3NC(=O)[C@@H](CC4=CC=CC=C4)N(C)C3=O)C2=C1

InChI Identifier

InChI=1S/C42H40N6O4/c1-46-34(19-25-11-5-3-6-12-25)37(49)44-33(38(46)50)21-27-24-43-31-18-17-28(22-29(27)31)42-23-36-39(51)47(2)35(20-26-13-7-4-8-14-26)40(52)48(36)41(42)45-32-16-10-9-15-30(32)42/h3-18,22,24,33-36,41,43,45H,19-21,23H2,1-2H3,(H,44,49)/t33-,34+,35+,36-,41+,42-/m0/s1

InChI Key

GDVBYLCTHPBZFZ-UAYVYMFMSA-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)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200.0, Chloroform-d, simulated)	[email protected]	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	4.68	ALOGPS
logP	4.31	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.24	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	208.07 m³·mol⁻¹	ChemAxon
Polarizability	73.48 Å³	ChemAxon
Number of Rings	9	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 Asperazine D (NP0044745)

MOL for NP0044745 (Asperazine D)

3D MOL for NP0044745 (Asperazine D)

3D SDF for NP0044745 (Asperazine D)

3D-SDF for NP0044745 (Asperazine D)

PDB for NP0044745 (Asperazine D)

3D PDB for NP0044745 (Asperazine D)

SMILES for NP0044745 (Asperazine D)

INCHI for NP0044745 (Asperazine D)

Structure for NP0044745 (Asperazine D)

3D Structure for NP0044745 (Asperazine D)