NP-MRD: Showing NP-Card for Cottoquinazoline A (NP0008321)

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Record Information

Version

2.0

Created at

2020-12-09 05:56:26 UTC

Updated at

2021-07-15 17:00:05 UTC

NP-MRD ID

NP0008321

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cottoquinazoline A

Provided By

NPAtlas

Description

Cottoquinazoline A is found in Aspergillus. Cottoquinazoline A was first documented in 2009 (PMID: 19245260). Based on a literature review very few articles have been published on Cottoquinazoline A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106093D          

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    6.2241    1.6935    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    2.7700    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.3553   -1.5175 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31  2  1  0  0  0  0
 32  5  1  0  0  0  0
 11  6  1  0  0  0  0
 32 12  1  0  0  0  0
 30 15  1  0  0  0  0
 30 20  1  0  0  0  0
 27 22  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  6  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  6  0  0  0
 18 45  1  0  0  0  0
 19 46  1  6  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 32 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0008321

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C([H])C([H])=C([H])C([H])=C3N3C(=O)[C@@]([H])(N([C@]13[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N3C(=O)C4=C([H])C([H])=C([H])C([H])=C4N=C13)C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H19N5O4/c1-11-20(30)28-15-9-5-3-7-13(15)23(32)10-16-19(29)25-18(26(11)22(23)28)17-24-14-8-4-2-6-12(14)21(31)27(16)17/h2-9,11,16,18,22,32H,10H2,1H3,(H,25,29)/t11-,16+,18+,22-,23+/m0/s1

> <INCHI_KEY>
MLDFAXSXLVAFNZ-XJALIBQBSA-N

> <FORMULA>
C23H19N5O4

> <MOLECULAR_WEIGHT>
429.436

> <EXACT_MASS>
429.143704112

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18289629124088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,12R,14R,27S)-12-hydroxy-3-methyl-2,5,15,23,25-pentaazaheptacyclo[12.10.2.1^{2,5}.0^{6,11}.0^{15,24}.0^{17,22}.0^{12,27}]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.6576899976666668

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.922235641099785

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.13155162718603

> <JCHEM_PKA_STRONGEST_BASIC>
1.6159091811053472

> <JCHEM_POLAR_SURFACE_AREA>
105.54999999999998

> <JCHEM_REFRACTIVITY>
113.24489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,12R,14R,27S)-12-hydroxy-3-methyl-2,5,15,23,25-pentaazaheptacyclo[12.10.2.1^{2,5}.0^{6,11}.0^{15,24}.0^{17,22}.0^{12,27}]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 57  0  0  0  0  0  0  0  0999 V2000
   -0.6292   -3.9630   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -2.7273   -0.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4904   -2.4467    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -3.2376    0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -1.0224    0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.1224    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    0.2527    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    1.4900    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    2.6025    2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    2.4514    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    1.2206    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    0.7811    0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0643    0.6224    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.7847   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4567   -1.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0479    0.6043   -2.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    1.1612   -4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.7911   -2.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -1.4020   -1.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4638   -0.5736   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.1591   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -0.4752    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -1.0859    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -0.3241    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.0550    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    1.6910    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.9012    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    1.4741   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    2.7425   -0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.7487   -1.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5555   -0.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -0.4910   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3211   -4.4913   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -3.6327    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.6616    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -2.7921   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.6226    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491    1.5836    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    3.5754    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    3.3082    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    1.4398    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    2.7836   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    1.8241   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    2.4305   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.3740   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -2.4099   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.1670    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -0.8100    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    1.6935    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    2.7700    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.3553   -1.5175 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 19 31  1  0
 31 32  1  0
 31  2  1  0
 32  5  1  0
 11  6  1  0
 32 12  1  0
 30 15  1  0
 30 20  1  0
 27 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  6
 18 45  1  0
 19 46  1  6
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 32 51  1  6
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      -0.629  -3.963  -0.272  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.411  -2.727  -0.654  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.490  -2.447   0.359  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.203  -3.238   0.995  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.535  -1.022   0.448  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.098   0.122   1.076  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.266   0.253   1.802  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.638   1.490   2.335  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.850   2.603   2.149  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.690   2.451   1.423  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.301   1.221   0.881  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.133   0.781   0.083  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.064   0.622   0.963  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.837   1.785  -0.997  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.371   1.457  -1.799  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.048   0.604  -2.955  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.324   1.161  -4.052  0.00  0.00           O+0
HETATM   18  N   UNK     0      -0.111  -0.791  -2.753  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.398  -1.402  -1.557  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.464  -0.574  -0.968  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.457  -1.159  -0.311  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.459  -0.475   0.258  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.487  -1.086   0.936  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.490  -0.324   1.501  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.449   1.055   1.375  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.436   1.691   0.703  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.437   0.901   0.144  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.399   1.474  -0.540  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.407   2.743  -0.627  0.00  0.00           O+0
HETATM   30  N   UNK     0       1.411   0.749  -1.097  0.00  0.00           N+0
HETATM   31  N   UNK     0      -0.604  -1.556  -0.531  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.584  -0.491  -0.544  0.00  0.00           C+0
HETATM   33  H   UNK     0      -0.321  -4.491  -1.197  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.296  -3.633   0.237  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.229  -4.662   0.344  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.880  -2.792  -1.637  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.883  -0.623   1.947  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.549   1.584   2.899  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.100   3.575   2.543  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.043   3.308   1.256  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.028   1.440   1.532  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.768   2.784  -0.518  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.769   1.824  -1.635  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.750   2.430  -2.212  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.543  -1.374  -3.504  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.842  -2.410  -1.788  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.508  -2.167   1.028  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.313  -0.810   2.044  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.224   1.694   1.807  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.386   2.770   0.593  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.053  -0.355  -1.518  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   31   36                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   39                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11   13   14   32                                             
CONECT   13   12   41                                                       
CONECT   14   12   15   42   43                                             
CONECT   15   14   16   30   44                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   45                                                  
CONECT   19   18   20   31   46                                             
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28   22                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   15   20                                                  
CONECT   31   19   32    2                                                  
CONECT   32   31    5   12   51                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   32                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

RDKit          3D

51 57  0  0  0  0  0  0  0  0999 V2000
   -0.6292   -3.9630   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -2.7273   -0.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4904   -2.4467    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -3.2376    0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -1.0224    0.4479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.1224    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    0.2527    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382    1.4900    2.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    2.6025    2.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    2.4514    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008    1.2206    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    0.7811    0.0832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0643    0.6224    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.7847   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4567   -1.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0479    0.6043   -2.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244    1.1612   -4.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.7911   -2.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977   -1.4020   -1.5565 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4638   -0.5736   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.1591   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594   -0.4752    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866   -1.0859    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -0.3241    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.0550    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    1.6910    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.9012    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    1.4741   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    2.7425   -0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.7487   -1.0969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5555   -0.5308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -0.4910   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3211   -4.4913   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -3.6327    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -4.6616    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -2.7921   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.6226    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5491    1.5836    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998    3.5754    2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    3.3082    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    1.4398    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682    2.7836   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    1.8241   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    2.4305   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -1.3740   -3.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -2.4099   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.1670    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127   -0.8100    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    1.6935    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    2.7700    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.3553   -1.5175 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 19 31  1  0
 31 32  1  0
 31  2  1  0
 32  5  1  0
 11  6  1  0
 32 12  1  0
 30 15  1  0
 30 20  1  0
 27 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  6
 18 45  1  0
 19 46  1  6
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 32 51  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₁₉N₅O₄

Average Mass

429.4360 Da

Monoisotopic Mass

429.14370 Da

IUPAC Name

(1R,3S,12R,14R,27S)-12-hydroxy-3-methyl-2,5,15,23,25-pentaazaheptacyclo[12.10.2.1^{2,5}.0^{6,11}.0^{15,24}.0^{17,22}.0^{12,27}]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

Traditional Name

(1R,3S,12R,14R,27S)-12-hydroxy-3-methyl-2,5,15,23,25-pentaazaheptacyclo[12.10.2.1^{2,5}.0^{6,11}.0^{15,24}.0^{17,22}.0^{12,27}]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

CAS Registry Number

Not Available

SMILES

C[C@@H]1N2[C@H]3N(C1=O)C1=CC=CC=C1[C@]3(O)CC1N3C(=O)C4=CC=CC=C4N=C3C2NC1=O

InChI Identifier

InChI=1S/C23H19N5O4/c1-11-20(30)28-15-9-5-3-7-13(15)23(32)10-16-19(29)25-18(26(11)22(23)28)17-24-14-8-4-2-6-12(14)21(31)27(16)17/h2-9,11,16,18,22,32H,10H2,1H3,(H,25,29)/t11-,16?,18?,22-,23+/m0/s1

InChI Key

MLDFAXSXLVAFNZ-XJALIBQBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	19245260

Species Where Detected

Species Name	Source	Reference
Aspergillus versicolor	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	0.3	ALOGPS
logP	0.66	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	1.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.55 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	113.24 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	7	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

NPA013603

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047430

Chemspider ID

27024093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42638628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fremlin LJ, Piggott AM, Lacey E, Capon RJ: Cottoquinazoline A and cotteslosins A and B, metabolites from an Australian marine-derived strain of Aspergillus versicolor. J Nat Prod. 2009 Apr;72(4):666-70. doi: 10.1021/np800777f. [PubMed:19245260 ]

Showing NP-Card for Cottoquinazoline A (NP0008321)

MOL for NP0008321 (Cottoquinazoline A)

3D MOL for NP0008321 (Cottoquinazoline A)

3D SDF for NP0008321 (Cottoquinazoline A)

3D-SDF for NP0008321 (Cottoquinazoline A)

PDB for NP0008321 (Cottoquinazoline A)

3D PDB for NP0008321 (Cottoquinazoline A)

SMILES for NP0008321 (Cottoquinazoline A)

INCHI for NP0008321 (Cottoquinazoline A)

Structure for NP0008321 (Cottoquinazoline A)

3D Structure for NP0008321 (Cottoquinazoline A)