NP-MRD: Showing NP-Card for 2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid (NP0243663)

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Record Information

Version

2.0

Created at

2022-09-07 04:15:49 UTC

Updated at

2022-09-07 04:15:49 UTC

NP-MRD ID

NP0243663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid

Description

2-[5-Hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl]benzoic acid belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl]benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206152D          

 29 32  0  0  0  0            999 V2000
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.7309    0.0000 O   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 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
    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
    0.7145    2.0625    0.0000 O   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 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.4212    2.4908   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.1765   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    0.5670   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -0.6319    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -0.7290    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -1.9084    1.3935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4385   -2.0352    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -1.9198    2.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.3643    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    0.7614    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    1.4674    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2513    1.8844    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889    1.5889    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977    0.8824   -0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.4792   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987   -0.2605   -1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.5239   -2.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -0.6841   -1.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -1.4792    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -2.5763    1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -1.1094    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   -1.9417    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7978   -1.6164   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4240   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    0.4364   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    1.6051   -1.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    0.0918   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    0.9401   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    2.0341   -1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    3.2216   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    2.3607   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    2.8680   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -2.8552    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   -2.0504    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -3.0525    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -1.2516    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -1.1895    3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    1.6926    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    2.4421    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1421    1.9059    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811    0.6524   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -0.7272   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -2.8861    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -2.2744    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878   -0.1436   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    2.3572   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
  3 28  1  0
 28 29  2  0
 28 27  1  0
 27 25  2  0
 25 26  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 19  1  0
 19 20  2  0
  9  5  1  0
 15 10  1  0
 21 27  1  0
 19  4  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  6
  8 37  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 18 42  1  0
 26 46  1  0
 24 45  1  0
 23 44  1  0
 22 43  1  0
M  END


  Mrv1652309072206152D          

 29 32  0  0  0  0            999 V2000
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.7309    0.0000 O   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 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
    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
    0.7145    2.0625    0.0000 O   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 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  1  0  0  0  0
 25 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0243663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1=C2C(=C(C)N1C1=CC=CC=C1C(O)=O)C(=O)C1=C(O)C=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H17NO6/c1-10-16-18(20(26)13-7-5-9-15(25)17(13)21(16)27)19(11(2)24)23(10)14-8-4-3-6-12(14)22(28)29/h3-9,11,24-25H,1-2H3,(H,28,29)

> <INCHI_KEY>
LICSBLIGEVRFAH-UHFFFAOYSA-N

> <FORMULA>
C22H17NO6

> <MOLECULAR_WEIGHT>
391.379

> <EXACT_MASS>
391.105587271

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.72218912467537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl]benzoic acid

> <JCHEM_LOGP>
3.653029992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.203982099992901

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6058567177620358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1332225663964177

> <JCHEM_POLAR_SURFACE_AREA>
116.83000000000001

> <JCHEM_REFRACTIVITY>
116.40239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.782  -2.261   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.245  -3.085   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       7.705   0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.015   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.555   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.325   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.555  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.245  -1.897   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.769  -3.362   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.015  -3.231   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5    2   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    4   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27    3   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
2-[5-Hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxo-2H,4H,9H-benzo[F]isoindol-2-yl]benzoate	Generator

Chemical Formula

C₂₂H₁₇NO₆

Average Mass

391.3790 Da

Monoisotopic Mass

391.10559 Da

IUPAC Name

2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxo-2H,4H,9H-benzo[f]isoindol-2-yl]benzoic acid

Traditional Name

2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C1=C2C(=C(C)N1C1=CC=CC=C1C(O)=O)C(=O)C1=C(O)C=CC=C1C2=O

InChI Identifier

InChI=1S/C22H17NO6/c1-10-16-18(20(26)13-7-5-9-15(25)17(13)21(16)27)19(11(2)24)23(10)14-8-4-3-6-12(14)22(28)29/h3-9,11,24-25H,1-2H3,(H,28,29)

InChI Key

LICSBLIGEVRFAH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Phenylpyrroles

Alternative Parents

Substituents

1-phenylpyrrole
Isoindolone
Naphthalene
Benzoic acid or derivatives
Benzoic acid
Isoindole
Isoindole or derivatives
Benzoyl
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Ketone
Secondary alcohol
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic alcohol
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	3.65	ChemAxon
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	116.4 m³·mol⁻¹	ChemAxon
Polarizability	39.72 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

Not Available

Chemspider ID

9490286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11315319

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid (NP0243663)

MOL for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

3D MOL for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

3D SDF for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

3D-SDF for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

PDB for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

3D PDB for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

SMILES for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

INCHI for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

Structure for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)

3D Structure for NP0243663 (2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid)