NP-MRD: Showing NP-Card for Tryptoquivaline U (NP0014292)

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Record Information

Version

2.0

Created at

2021-01-05 23:30:13 UTC

Updated at

2021-07-15 17:16:54 UTC

NP-MRD ID

NP0014292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tryptoquivaline U

Provided By

NPAtlas

Description

Tryptoquivaline U is found in Aspergillus takakii and Neosartorya. Tryptoquivaline U was first documented in 2015 (PMID: 26082989). Based on a literature review very few articles have been published on Tryptoquivaline U.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119543D          

 51 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306242119543D          

 51 56  0  0  0  0            999 V2000
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    8.0663    0.5939   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -1.5216    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -2.1427    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 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  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  7  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15 31  1  1  0  0  0
 15  5  1  0  0  0  0
 27 18  1  0  0  0  0
 26 21  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  1  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  1  0  0  0
 19 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1[C@@]2([H])N(C(=O)C1(C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[C@]21OC(=O)[C@]([H])(N2C([H])=NC3=C([H])C([H])=C([H])C([H])=C3C2=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O4/c1-22(2)21(30)27-16-10-6-4-8-14(16)23(20(27)25-22)11-17(19(29)31-23)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25H,11H2,1-2H3/t17-,20+,23+/m1/s1

> <INCHI_KEY>
GQSYDJOTXRRVIS-MONBJTKQSA-N

> <FORMULA>
C23H20N4O4

> <MOLECULAR_WEIGHT>
416.437

> <EXACT_MASS>
416.14845514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36922888090345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4'R,9S,9aS)-2,2-dimethyl-4'-(4-oxo-3,4-dihydroquinazolin-3-yl)-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.9752805066666665

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.6426209167005

> <JCHEM_POLAR_SURFACE_AREA>
91.31000000000002

> <JCHEM_REFRACTIVITY>
111.5839

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4'R,9S,9aS)-2,2-dimethyl-4'-(4-oxoquinazolin-3-yl)-1,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
   -4.3685    2.4751   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.9500   -1.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0339    2.8120   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.8053   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    0.6883    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0830   -0.2482   -0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.5387   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    0.0469   -2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -1.5246    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -2.6902    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -3.8313    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -3.7902    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -2.6342    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.4897    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -0.1116    1.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1339   -0.1429    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -0.3669    1.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2737    0.0520    0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.1739   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.5373   -0.6088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.7597   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.1202   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.3094   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -0.8869    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -1.2172    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.4118    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -0.7454    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.8403    1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    0.4012    2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    0.9974    3.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    0.3131    2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    1.5999    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392    3.0056   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    3.0920    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    3.8498   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    2.4577   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.8373   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    2.6861    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    0.9588    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -2.6846   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -4.7408    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -4.6942    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -2.5906    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -1.0303   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.8107   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.4345    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.8391   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0591   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.5939   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -1.5216    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -2.1427    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
  7  2  1  0
 14  9  1  0
 15 31  1  1
 15  5  1  0
 27 18  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  1
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  1
 19 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  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      -4.369   2.475  -0.243  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.263   1.950  -1.128  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.034   2.812  -2.334  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.079   1.805  -0.301  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.458   0.688   0.537  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.083  -0.248  -0.411  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.556   0.539  -1.485  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.104   0.047  -2.501  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.918  -1.525   0.203  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.649  -2.690   0.012  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.320  -3.831   0.723  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.268  -3.790   1.612  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.541  -2.634   1.803  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.867  -1.490   1.093  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.321  -0.112   1.038  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.134  -0.143   0.101  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.997  -0.367   1.063  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.274   0.052   0.543  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.459   1.174  -0.132  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.680   1.537  -0.609  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.757   0.760  -0.409  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.996   1.120  -0.888  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.094   0.309  -0.674  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.964  -0.887   0.031  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.711  -1.217   0.496  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.596  -0.412   0.289  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.354  -0.745   0.754  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.254  -1.840   1.394  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.576   0.401   2.249  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.358   0.997   3.041  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.810   0.313   2.278  0.00  0.00           O+0
HETATM   32  H   UNK     0      -4.873   1.600   0.243  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.139   3.006  -0.832  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.977   3.092   0.602  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.391   3.850  -2.078  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.719   2.458  -3.134  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.984   2.837  -2.671  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.987   2.686   0.285  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.131   0.959   1.350  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.469  -2.685  -0.696  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.866  -4.741   0.594  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.005  -4.694   2.177  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.711  -2.591   2.501  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.192  -1.030  -0.585  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.104   0.811  -0.427  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.022  -1.435   1.314  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.655   1.839  -0.329  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.086   2.059  -1.438  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.066   0.594  -1.051  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.838  -1.522   0.195  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.584  -2.143   1.047  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4    7                                             
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   38                                                  
CONECT    5    4    6   15   39                                             
CONECT    6    5    7    9                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   41                                                  
CONECT   12   11   13   42                                                  
CONECT   13   12   14   43                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14   16   31    5                                             
CONECT   16   15   17   44   45                                             
CONECT   17   16   18   29   46                                             
CONECT   18   17   19   27                                                  
CONECT   19   18   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   26   51                                                  
CONECT   26   25   27   21                                                  
CONECT   27   26   28   18                                                  
CONECT   28   27                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   15                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

RDKit          3D

51 56  0  0  0  0  0  0  0  0999 V2000
   -4.3685    2.4751   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.9500   -1.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0339    2.8120   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.8053   -0.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    0.6883    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0830   -0.2482   -0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.5387   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042    0.0469   -2.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -1.5246    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488   -2.6902    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -3.8313    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -3.7902    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -2.6342    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.4897    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -0.1116    1.0376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1339   -0.1429    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -0.3669    1.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2737    0.0520    0.5431 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.1739   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.5373   -0.6088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.7597   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.1202   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.3094   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -0.8869    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109   -1.2172    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956   -0.4118    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538   -0.7454    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -1.8403    1.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    0.4012    2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    0.9974    3.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    0.3131    2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    1.5999    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392    3.0056   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    3.0920    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    3.8498   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    2.4577   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    2.8373   -2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873    2.6861    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313    0.9588    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4688   -2.6846   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -4.7408    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050   -4.6942    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -2.5906    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -1.0303   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    0.8107   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.4345    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.8391   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0591   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.5939   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8385   -1.5216    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -2.1427    1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
  7  2  1  0
 14  9  1  0
 15 31  1  1
 15  5  1  0
 27 18  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  1
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  1
 19 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀N₄O₄

Average Mass

416.4370 Da

Monoisotopic Mass

416.14846 Da

IUPAC Name

(4'R,9S,9aS)-2,2-dimethyl-4'-(4-oxo-3,4-dihydroquinazolin-3-yl)-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione

Traditional Name

(4'R,9S,9aS)-2,2-dimethyl-4'-(4-oxoquinazolin-3-yl)-1,9a-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-3,5'-dione

CAS Registry Number

Not Available

SMILES

CC1(C)N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@@H](N2C=NC3=CC=CC=C3C2=O)C(=O)O1

InChI Identifier

InChI=1S/C23H20N4O4/c1-22(2)21(30)27-16-10-6-4-8-14(16)23(20(27)25-22)11-17(19(29)31-23)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25H,11H2,1-2H3/t17-,20+,23+/m1/s1

InChI Key

GQSYDJOTXRRVIS-MONBJTKQSA-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 takakii	LOTUS Database	35616633
Neosartorya	NPAtlas	26082989

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	1.6	ALOGPS
logP	1.98	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	4.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.31 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	111.58 m³·mol⁻¹	ChemAxon
Polarizability	43.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013593

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zin WW, Buttachon S, Buaruang J, Gales L, Pereira JA, Pinto MM, Silva AM, Kijjoa A: A New Meroditerpene and a New Tryptoquivaline Analog from the Algicolous Fungus Neosartorya takakii KUFC 7898. Mar Drugs. 2015 Jun 15;13(6):3776-90. doi: 10.3390/md13063776. [PubMed:26082989 ]

Showing NP-Card for Tryptoquivaline U (NP0014292)

MOL for NP0014292 (Tryptoquivaline U)

3D MOL for NP0014292 (Tryptoquivaline U)

3D SDF for NP0014292 (Tryptoquivaline U)

3D-SDF for NP0014292 (Tryptoquivaline U)

PDB for NP0014292 (Tryptoquivaline U)

3D PDB for NP0014292 (Tryptoquivaline U)

SMILES for NP0014292 (Tryptoquivaline U)

INCHI for NP0014292 (Tryptoquivaline U)

Structure for NP0014292 (Tryptoquivaline U)

3D Structure for NP0014292 (Tryptoquivaline U)