Showing NP-Card for 3h-isoindole-1,4,6-triol (NP0232860)

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Record Information
Version2.0
Created at2022-09-06 14:14:19 UTC
Updated at2022-09-06 14:14:19 UTC
NP-MRD IDNP0232860
Secondary Accession NumbersNone
Natural Product Identification
Common Name3h-isoindole-1,4,6-triol
DescriptionCHEMBL4074107 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on CHEMBL4074107.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0232860 (3h-isoindole-1,4,6-triol)

  Mrv1652309062216142D          

 12 13  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for NP0232860 (3h-isoindole-1,4,6-triol)

     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.2042   -2.4623   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.1573   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.1328   -0.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    1.1003   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    0.7062   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.4207    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    2.8058    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837    0.7023    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -0.6556    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409   -1.3493    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -1.3433    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -0.6748   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -2.9475    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    1.7057   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.6962    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    3.2825    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    1.2654    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -1.5577   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -2.4045   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  2  1  0
 12  5  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 11 19  1  0
M  END
Download

3D SDF for NP0232860 (3h-isoindole-1,4,6-triol)

  Mrv1652309062216142D          

 12 13  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NCC2=C(O)C=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c10-4-1-5-6(7(11)2-4)3-9-8(5)12/h1-2,10-11H,3H2,(H,9,12)

> <INCHI_KEY>
PEXQCRHMVUGFFA-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.148

> <EXACT_MASS>
165.042593089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.553610463107981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-isoindole-3,5,7-triol

> <JCHEM_LOGP>
1.011262961

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.202586712185212

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.01900062787202

> <JCHEM_PKA_STRONGEST_BASIC>
2.8323457998118795

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
43.0712

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3H-isoindole-1,4,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0232860 (3h-isoindole-1,4,6-triol)

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PDB for NP0232860 (3h-isoindole-1,4,6-triol)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5    2                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0232860 (3h-isoindole-1,4,6-triol)
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SMILES for NP0232860 (3h-isoindole-1,4,6-triol)
OC1=NCC2=C(O)C=C(O)C=C12
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INCHI for NP0232860 (3h-isoindole-1,4,6-triol)
InChI=1S/C8H7NO3/c10-4-1-5-6(7(11)2-4)3-9-8(5)12/h1-2,10-11H,3H2,(H,9,12)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7NO3
Average Mass165.1480 Da
Monoisotopic Mass165.04259 Da
IUPAC Name1H-isoindole-3,5,7-triol
Traditional Name3H-isoindole-1,4,6-triol
CAS Registry NumberNot Available
SMILES
OC1=NCC2=C(O)C=C(O)C=C12
InChI Identifier
InChI=1S/C8H7NO3/c10-4-1-5-6(7(11)2-4)3-9-8(5)12/h1-2,10-11H,3H2,(H,9,12)
InChI KeyPEXQCRHMVUGFFA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsoindoles and derivatives  
Sub ClassIsoindolines  
Direct ParentIsoindolones  
Alternative Parents
Substituents
  • Isoindolone
    • 

  • Isoindole
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.01ChemAxon
pKa (Strongest Acidic)7.02ChemAxon
pKa (Strongest Basic)2.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.05 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.07 m³·mol⁻¹ChemAxon
Polarizability15.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28945528  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71551884  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]