NP-MRD: Showing NP-Card for 2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione (NP0083713)

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Record Information

Version

2.0

Created at

2022-04-29 04:39:53 UTC

Updated at

2022-04-29 04:39:53 UTC

NP-MRD ID

NP0083713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione

Description

2-Butyl-5-hydroxy-7-phenyl-6H-benzo[de]isoquinoline-1,6(2H)-dione belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione is found in Wachendorfia thyrsiflora. Based on a literature review very few articles have been published on 2-Butyl-5-hydroxy-7-phenyl-6H-benzo[de]isoquinoline-1,6(2H)-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206392D          

 26 29  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 25  1  0  0  0  0
  9 25  1  0  0  0  0
 13 26  2  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.7413    0.9642    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852    0.6266    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.8339   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -1.2614   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -1.0201   -0.8829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.9611   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -1.7897    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -0.5883   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.3265    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    0.8766   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1914    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715    2.2344    1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    2.5975    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226    1.8995    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.8508   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125    0.5024   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755    1.8433   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.5808   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    0.3707   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.1465   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    1.0304   -1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -1.3384    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.1435    1.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -2.6043    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073   -3.5336    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -2.8227    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587    1.0301    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964    0.1543    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249    1.9401    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    0.8487    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    1.2470   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444   -1.0449   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -1.4306    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.6632   -2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692   -2.3251   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -2.9171    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    2.8146    1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    3.4166    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    2.1538    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    0.2879   -0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -0.3226   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    2.7972   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    2.3151   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -4.0288    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -3.7646    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7 26  1  0
 26 24  2  0
 24 25  1  0
 24 22  1  0
 22 23  2  0
 22  9  1  0
  9 10  1  0
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 20  5  1  0
 16 11  1  0
  8  7  1  0
  8  9  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  6 36  1  0
 26 45  1  0
 25 44  1  0
 17 42  1  0
 18 43  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
M  END


  Mrv1652304292206392D          

 26 29  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 14 25  1  0  0  0  0
  9 25  1  0  0  0  0
 13 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0083713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCN1C=C2C=C(O)C(=O)C3=C(C=CC(C1=O)=C23)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO3/c1-2-3-11-23-13-15-12-18(24)21(25)20-16(14-7-5-4-6-8-14)9-10-17(19(15)20)22(23)26/h4-10,12-13,24H,2-3,11H2,1H3

> <INCHI_KEY>
YPHBYPBCEXTGDG-UHFFFAOYSA-N

> <FORMULA>
C22H19NO3

> <MOLECULAR_WEIGHT>
345.398

> <EXACT_MASS>
345.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.25144780470873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-7-hydroxy-10-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),4,6,9,11-pentaene-2,8-dione

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.647479381000001

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.369641394089632

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6299788542252047

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
103.31150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-7-hydroxy-10-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),4,6,9,11-pentaene-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   26                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24   14    9                                                  
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉NO₃

Average Mass

345.3980 Da

Monoisotopic Mass

345.13649 Da

IUPAC Name

3-butyl-7-hydroxy-10-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),4,6,9,11-pentaene-2,8-dione

Traditional Name

3-butyl-7-hydroxy-10-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),4,6,9,11-pentaene-2,8-dione

CAS Registry Number

Not Available

SMILES

CCCCN1C=C2C=C(O)C(=O)C3=C(C=CC(C1=O)=C23)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H19NO3/c1-2-3-11-23-13-15-12-18(24)21(25)20-16(14-7-5-4-6-8-14)9-10-17(19(15)20)22(23)26/h4-10,12-13,24H,2-3,11H2,1H3

InChI Key

YPHBYPBCEXTGDG-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, 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
Wachendorfia thyrsiflora	Plant	KNApSAcK

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
Aryl ketone
Pyridinone
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Lactam
Ketone
Enol
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen 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	3.14	ALOGPS
logP	3.65	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	38.25 Å³	ChemAxon
Number of Rings	4	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

C00052585

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102294745

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione (NP0083713)

MOL for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D MOL for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D SDF for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D-SDF for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

PDB for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D PDB for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

SMILES for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

INCHI for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

Structure for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D Structure for NP0083713 (2-(n-butyl)-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)