NP-MRD: Showing NP-Card for 5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione (NP0214725)

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Record Information

Version

2.0

Created at

2022-09-05 14:06:30 UTC

Updated at

2022-09-05 14:06:30 UTC

NP-MRD ID

NP0214725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione

Description

Cyclopiamide E belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione is found in Penicillium commune. 5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione was first documented in 2022 (PMID: 35240133). Based on a literature review very few articles have been published on Cyclopiamide E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216062D          

 25 29  0  0  0  0            999 V2000
    4.8900   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -0.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -2.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  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  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -3.2951    3.6960    1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    2.3165    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    1.4190    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508    0.1568    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -0.6528   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -0.2406   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    0.6413    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.8981    0.6712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -0.0324   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.3153   -0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -2.1597   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -1.6876   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1391   -2.4553   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.8762   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -0.5676   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    0.1895   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -0.4103   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    0.4280    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697    1.6873    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.6956    0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    1.5097    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    2.4560    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -1.4980   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183   -1.8980   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -2.6004    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    3.7100    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    4.4496    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    3.9204    2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    1.7267    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -3.1490   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -3.4559   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -2.4642   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -0.1082   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    2.0751    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    3.3641    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.6833   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883   -2.7014   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880   -2.1869   -2.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -1.0106   -2.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -3.5326    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193   -2.7142    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -2.3060    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7  8  2  0
  8  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 16 21  1  0
 23 10  1  0
  9 18  1  0
  6  7  1  0
 12 17  1  0
 22 34  1  0
 22 35  1  0
 22 36  1  0
 15 33  1  0
 14 32  1  0
 13 31  1  0
 11 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
 24 37  1  0
 24 38  1  0
 24 39  1  0
 25 40  1  0
 25 41  1  0
 25 42  1  0
M  END


  Mrv1652309052216062D          

 25 29  0  0  0  0            999 V2000
    4.8900   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4409   -1.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7413    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -0.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1679   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -2.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  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  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2=C3C1=CC=CC3=CC1=C2C2=NC(C)=CC(=O)N2C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O2/c1-10-8-14(24)23-18(21-10)16-12(20(23,2)3)9-11-6-5-7-13-15(11)17(16)19(25)22(13)4/h5-9H,1-4H3

> <INCHI_KEY>
HWVSEBJIGPDHQU-UHFFFAOYSA-N

> <FORMULA>
C20H17N3O2

> <MOLECULAR_WEIGHT>
331.375

> <EXACT_MASS>
331.132076799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.140821197660614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0^{2,10}.0^{3,8}.0^{16,19}]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione

> <JCHEM_LOGP>
2.191400070333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31810300621781396

> <JCHEM_POLAR_SURFACE_AREA>
52.98

> <JCHEM_REFRACTIVITY>
97.38919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0^{2,10}.0^{3,8}.0^{16,19}]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.128  -4.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.290  -2.755   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.989  -1.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.151  -0.091   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.850   1.281   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.613  -0.171   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.913  -1.543   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.752  -2.835   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.392  -1.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.152   0.219   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.714   0.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.517  -0.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.315  -0.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.284  -1.235   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.733  -2.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.788  -2.915   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.758  -1.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.195  -2.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.114  -3.808   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.311  -4.778   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.627  -4.206   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.074  -5.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.524   0.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.988   2.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.481   2.125   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   18                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   16   22                                                  
CONECT   22   21                                                            
CONECT   23   10    6   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₇N₃O₂

Average Mass

331.3750 Da

Monoisotopic Mass

331.13208 Da

IUPAC Name

5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0^{2,10}.0^{3,8}.0^{16,19}]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione

Traditional Name

5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0^{2,10}.0^{3,8}.0^{16,19}]nonadeca-1(19),2(10),3,5,11,13,15-heptaene-7,18-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2=C3C1=CC=CC3=CC1=C2C2=NC(C)=CC(=O)N2C1(C)C

InChI Identifier

InChI=1S/C20H17N3O2/c1-10-8-14(24)23-18(21-10)16-12(20(23,2)3)9-11-6-5-7-13-15(11)17(16)19(25)22(13)4/h5-9H,1-4H3

InChI Key

HWVSEBJIGPDHQU-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Penicillium commune	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Naphthalene
Isoindolone
Indole or derivatives
Pyrimidone
Benzenoid
Pyrimidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	2.19	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	97.39 m³·mol⁻¹	ChemAxon
Polarizability	36.14 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35516787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122218855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang GY, Dai JM, Mi QL, Li ZJ, Li XM, Zhang JD, Wang J, Li YK, Wang WG, Zhou M, Hu QF: Cyclopiazonic acid type indole alkaloids from Nicotiana tabacum-derived fungus Aspergillus versicolor and their anti-tobacco mosaic virus activities. Phytochemistry. 2022 Jun;198:113137. doi: 10.1016/j.phytochem.2022.113137. Epub 2022 Feb 28. [PubMed:35240133 ]
LOTUS database [Link]

Showing NP-Card for 5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione (NP0214725)

MOL for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

3D MOL for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

3D SDF for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

3D-SDF for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

PDB for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

3D PDB for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

SMILES for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

INCHI for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

Structure for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)

3D Structure for NP0214725 (5,9,9,17-tetramethyl-4,8,17-triazapentacyclo[10.6.1.0²,¹⁰.0³,⁸.0¹⁶,¹⁹]nonadeca-1,3,5,10,12,14,16(19)-heptaene-7,18-dione)