NP-MRD: Showing NP-Card for Chrysosporazine A (NP0020603)

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Record Information

Version

2.0

Created at

2021-01-06 06:00:14 UTC

Updated at

2026-02-18 13:03:14 UTC

NP-MRD ID

NP0020603

Natural Product DOI

https://doi.org/10.57994/0088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrysosporazine A

Provided By

NPAtlas

Description

Chrysosporazine A belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. Chrysosporazine A is found in Chrysosporium. Chrysosporazine A was first documented in 2019 (PMID: 31544463). Based on a literature review very few articles have been published on Chrysosporazine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120373D          

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M  END

     RDKit          3D

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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26  3  1  0  0  0  0
 23  6  1  0  0  0  0
 29 25  1  0  0  0  0
 12  7  1  0  0  0  0
 23 15  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
  6 34  1  1  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  6  0  0  0
 24 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])C(=O)N1C([H])=C([H])N(C(=O)C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]2([H])C1=C([H])C2=C(OC([H])([H])O2)C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O5/c1-13(25)23-7-8-24-17(11-23)20(15-5-3-4-6-16(15)22(24)26)14-9-18(27-2)21-19(10-14)28-12-29-21/h3-10,17,20H,11-12H2,1-2H3/t17-,20+/m1/s1

> <INCHI_KEY>
XXMYEEZJCBJUQK-XLIONFOSSA-N

> <FORMULA>
C22H20N2O5

> <MOLECULAR_WEIGHT>
392.411

> <EXACT_MASS>
392.137221752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84232151092347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S,11aS)-2-acetyl-11-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H,2H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-6-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.4833115623333328

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2026414183228935

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
104.4052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,11aS)-2-acetyl-11-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H,11H,11aH-pyrazino[1,2-b]isoquinolin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.5144   -2.2671    3.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -2.0558    2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -1.3131    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.7914    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.0568    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    0.5187    0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7152    1.9114    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    2.2143    1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    3.4726    2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    4.4854    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    4.2106    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    2.9332   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    2.6036   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.5034   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    1.2672   -1.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.9072   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.3735   -3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.3799   -2.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -2.7211   -2.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -3.7268   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -3.1098   -4.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.9827   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    0.2296   -1.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7303    0.1554   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.3624   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -1.0880    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -1.4848    0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -0.5738   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -0.3133   -0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.8998    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -2.7683    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -1.2647    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.9946    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.0493    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.3995    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    3.6524    3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    5.4791    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    5.0193   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    1.6828   -3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.6837   -4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -3.6582   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -3.5523   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -4.7510   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -1.7802   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.5704   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.1029   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    0.7160   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    0.3280    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -1.0135   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  3  1  0
 23  6  1  0
 29 25  1  0
 12  7  1  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  1
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  6
 24 47  1  0
 28 48  1  0
 28 49  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       1.514  -2.267   3.888  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.560  -2.056   2.964  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.279  -1.313   1.827  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.998  -0.791   1.606  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.719  -0.057   0.481  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.646   0.519   0.213  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.715   1.911   0.666  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.139   2.214   1.905  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.150   3.473   2.431  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.758   4.485   1.707  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.332   4.211   0.484  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.310   2.933  -0.030  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.899   2.604  -1.325  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.455   3.503  -2.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.850   1.267  -1.834  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.519   0.907  -3.034  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.766  -0.374  -3.356  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.335  -1.380  -2.450  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.175  -2.721  -2.852  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.722  -3.727  -1.863  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.401  -3.110  -4.024  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.062  -0.983  -1.090  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.113   0.230  -1.159  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.730   0.155  -0.426  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.015  -0.362  -0.213  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.278  -1.088   0.904  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.628  -1.485   0.872  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.283  -0.574  -0.020  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.205  -0.313  -0.932  0.00  0.00           O+0
HETATM   30  H   UNK     0       1.821  -2.900   4.735  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.651  -2.768   3.403  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.161  -1.265   4.204  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.245  -0.995   2.358  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.323  -0.049   0.933  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.333   1.399   2.457  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.312   3.652   3.397  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.765   5.479   2.127  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.794   5.019  -0.050  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.842   1.683  -3.715  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.267  -0.684  -4.251  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.322  -3.658  -0.918  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.665  -3.552  -1.551  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.778  -4.751  -2.279  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.638  -1.780  -0.471  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.013  -0.570  -0.680  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.240  -0.103  -1.780  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.576   0.716  -1.315  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.533   0.328   0.572  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.150  -1.014  -0.512  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   23   34                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13    7                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   40                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   41   42   43                                             
CONECT   21   19                                                            
CONECT   22   18   23   44   45                                             
CONECT   23   22    6   15   46                                             
CONECT   24    5   25   47                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27    3                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   48   49                                             
CONECT   29   28   25                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   28                                                            
CONECT   49   28                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
    1.5144   -2.2671    3.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -2.0558    2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -1.3131    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.7914    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -0.0568    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    0.5187    0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7152    1.9114    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    2.2143    1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    3.4726    2.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    4.4854    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    4.2106    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    2.9332   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    2.6036   -1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553    3.5034   -1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498    1.2672   -1.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.9072   -3.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.3735   -3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.3799   -2.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -2.7211   -2.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -3.7268   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -3.1098   -4.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.9827   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127    0.2296   -1.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7303    0.1554   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -0.3624   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -1.0880    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -1.4848    0.8715 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   -0.5738   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2046   -0.3133   -0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.8998    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -2.7683    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -1.2647    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -0.9946    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.0493    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    1.3995    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    3.6524    3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    5.4791    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    5.0193   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    1.6828   -3.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.6837   -4.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -3.6582   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -3.5523   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -4.7510   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -1.7802   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.5704   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.1029   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    0.7160   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    0.3280    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -1.0135   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  3  1  0
 23  6  1  0
 29 25  1  0
 12  7  1  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  1
  8 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  6
 24 47  1  0
 28 48  1  0
 28 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀N₂O₅

Average Mass

392.4110 Da

Monoisotopic Mass

392.13722 Da

IUPAC Name

(11S,11aS)-2-acetyl-11-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H,2H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-6-one

Traditional Name

(11S,11aS)-2-acetyl-11-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H,11H,11aH-pyrazino[1,2-b]isoquinolin-6-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC2=C1OCO2)[C@@H]1[C@H]2CN(C=CN2C(=O)C2=CC=CC=C12)C(C)=O

InChI Identifier

InChI=1S/C22H20N2O5/c1-13(25)23-7-8-24-17(11-23)20(15-5-3-4-6-16(15)22(24)26)14-9-18(27-2)21-19(10-14)28-12-29-21/h3-10,17,20H,11-12H2,1-2H3/t17-,20+/m1/s1

InChI Key

XXMYEEZJCBJUQK-XLIONFOSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-13	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, 600.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Dimethylsulfoxide-d6, simulated)	epoynton@sfu.ca	Not Available	Not Available	2026-02-18	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Chrysosporium	NPAtlas	31544463
Chrysosporium sp. CMB-F214		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Tetrahydroisoquinoline
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.23	ALOGPS
logP	1.48	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.41 m³·mol⁻¹	ChemAxon
Polarizability	40.84 Å³	ChemAxon
Number of Rings	5	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

NPA026839

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

77421566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683258

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Elbanna AH, Khalil ZG, Bernhardt PV, Capon RJ: Chrysosporazines A-E: P-Glycoprotein Inhibitory Piperazines from an Australian Marine Fish Gastrointestinal Tract-Derived Fungus, Chrysosporium sp. CMB-F214. Org Lett. 2019 Oct 4;21(19):8097-8100. doi: 10.1021/acs.orglett.9b03094. Epub 2019 Sep 23. [PubMed:31544463 ]
DOI: 10.1021/acs.orglett.9b03094
PMID: 31544463

Showing NP-Card for Chrysosporazine A (NP0020603)

MOL for NP0020603 (Chrysosporazine A)

3D MOL for NP0020603 (Chrysosporazine A)

3D SDF for NP0020603 (Chrysosporazine A)

3D-SDF for NP0020603 (Chrysosporazine A)

PDB for NP0020603 (Chrysosporazine A)

3D PDB for NP0020603 (Chrysosporazine A)

SMILES for NP0020603 (Chrysosporazine A)

INCHI for NP0020603 (Chrysosporazine A)

Structure for NP0020603 (Chrysosporazine A)

3D Structure for NP0020603 (Chrysosporazine A)