NP-MRD: Showing NP-Card for 2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione (NP0083738)

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Record Information

Version

2.0

Created at

2022-04-29 04:41:30 UTC

Updated at

2022-04-29 04:41:30 UTC

NP-MRD ID

NP0083738

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206412D          

 26 29  0  0  0  0            999 V2000
   -2.1434   -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
   -0.7145   -2.8875    0.0000 O   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 N   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    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
    2.8579    0.8250    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 25  1  0  0  0  0
 22 26  2  0  0  0  0
M  END

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
    4.8751   -0.4172    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    0.0737    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679    0.2090    0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.5361   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    0.3391   -0.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.8126   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -1.0347   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -0.0777   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -0.2469   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901    0.7401    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.5721    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -0.3641    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161   -0.4777    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699    0.3109    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    1.2486   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.3666   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    1.9525    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    2.0646    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709    1.1022   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    1.2746   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112    2.3529    0.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -1.5020   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.7745   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -2.4991   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -3.7224   -1.8683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -2.2885   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205    1.0348    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040    1.5852   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.0650   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -1.5919   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -1.0206    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   -1.2352    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8458    0.2084    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456    1.9087   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    2.1206   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852    2.7301    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    2.9847    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -4.5260   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -3.0593   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  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
  3 27  1  0
  4 28  1  0
  4 29  1  0
  6 30  1  0
 26 39  1  0
 25 38  1  0
 17 36  1  0
 18 37  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
M  END


  Mrv1652304292206412D          

 26 29  0  0  0  0            999 V2000
   -2.1434   -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
   -0.7145   -2.8875    0.0000 O   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 N   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    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
    2.8579    0.8250    0.0000 C   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  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
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 25  1  0  0  0  0
 22 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0083738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CN1C=C2C=C(O)C(=O)C3=C(C=CC(C1=O)=C23)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13NO5/c22-15-8-12-9-21(10-16(23)24)20(26)14-7-6-13(11-4-2-1-3-5-11)18(17(12)14)19(15)25/h1-9,22H,10H2,(H,23,24)

> <INCHI_KEY>
MOIWTTJCKPFBBF-UHFFFAOYSA-N

> <FORMULA>
C20H13NO5

> <MOLECULAR_WEIGHT>
347.326

> <EXACT_MASS>
347.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88172923122185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{11-hydroxy-4,10-dioxo-8-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1,5(13),6,8,11-pentaen-3-yl}acetic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.8015636746666663

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.135689311523917

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2974857576268453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.757092728376821

> <JCHEM_POLAR_SURFACE_AREA>
94.91

> <JCHEM_REFRACTIVITY>
95.52250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-hydroxy-4,10-dioxo-8-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1,5(13),6,8,11-pentaen-3-yl}acetic acid

> <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  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   14   10   22                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    9                                                       
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
1,6-Dioxo-5-hydroxy-7-phenyl-1,2-dihydro-6H-benzo[de]isoquinoline-2-acetate	Generator

Chemical Formula

C₂₀H₁₃NO₅

Average Mass

347.3260 Da

Monoisotopic Mass

347.07937 Da

IUPAC Name

2-{11-hydroxy-4,10-dioxo-8-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1,5(13),6,8,11-pentaen-3-yl}acetic acid

Traditional Name

{11-hydroxy-4,10-dioxo-8-phenyl-3-azatricyclo[7.3.1.0^{5,13}]trideca-1,5(13),6,8,11-pentaen-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN1C=C2C=C(O)C(=O)C3=C(C=CC(C1=O)=C23)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H13NO5/c22-15-8-12-9-21(10-16(23)24)20(26)14-7-6-13(11-4-2-1-3-5-11)18(17(12)14)19(15)25/h1-9,22H,10H2,(H,23,24)

InChI Key

MOIWTTJCKPFBBF-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
Xiphidium caeruleum	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
Alpha-amino acid or derivatives
Aryl ketone
Pyridinone
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Ketone
Lactam
Carboxylic acid derivative
Carboxylic acid
Enol
Azacycle
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	2.12	ALOGPS
logP	1.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.52 m³·mol⁻¹	ChemAxon
Polarizability	34.88 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

C00052625

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

102294740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione (NP0083738)

MOL for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D MOL for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D SDF for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D-SDF for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

PDB for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D PDB for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

SMILES for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

INCHI for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

Structure for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)

3D Structure for NP0083738 (2-carboxymethyl-5-hydroxy-7-phenyl-2H-benzo[de]isoquinoline-1,6-dione)