Np mrd loader

Showing NP-Card for scolopenoline L (NP0332670)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-03-17 15:12:53 UTC
Updated at2024-11-01 01:39:00 UTC
NP-MRD IDNP0332670
Natural Product DOIhttps://doi.org/10.57994/1930
Secondary Accession NumbersNone
Natural Product Identification
Common Namescolopenoline L
DescriptionIsoquinoline-1,4,5-triol belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. Based on a literature review very few articles have been published on isoquinoline-1,4,5-triol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332670 (scolopenoline L)


  Mrv2104 03172415122D          

 13 14  0  0  0  0            999 V2000
    1.4289   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    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
    2.8579   -2.4750    0.0000 O   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  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  2  0  0  0  0
M  END
Download

3D MOL for NP0332670 (scolopenoline L)

Download
3D SDF for NP0332670 (scolopenoline L)

  Mrv2104 03172415122D          

 13 14  0  0  0  0            999 V2000
    1.4289   -2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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
    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
    2.8579   -2.4750    0.0000 O   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  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 12  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CNC(=O)C2=CC=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO3/c11-6-3-1-2-5-8(6)7(12)4-10-9(5)13/h1-4,11-12H,(H,10,13)

> <INCHI_KEY>
KKTAOSKFYPYUHA-UHFFFAOYSA-N

> <FORMULA>
C9H7NO3

> <MOLECULAR_WEIGHT>
177.159

> <EXACT_MASS>
177.042593089

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.52338887297259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-1,2-dihydroisoquinolin-1-one

> <JCHEM_LOGP>
0.2671175066666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.598199206502718

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.424359281371236

> <JCHEM_PKA_STRONGEST_BASIC>
-5.374394438858478

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
47.309000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2H-isoquinolin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332670 (scolopenoline L)
Download
PDB for NP0332670 (scolopenoline L)
HEADER    PROTEIN                                 17-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-24         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    2    6                                                  
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

Download
3D PDB for NP0332670 (scolopenoline L)
Download
SMILES for NP0332670 (scolopenoline L)
OC1=CNC(=O)C2=CC=CC(O)=C12
Download
INCHI for NP0332670 (scolopenoline L)
InChI=1S/C9H7NO3/c11-6-3-1-2-5-8(6)7(12)4-10-9(5)13/h1-4,11-12H,(H,10,13)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC9H7NO3
Average Mass177.1590 Da
Monoisotopic Mass177.04259 Da
IUPAC Name4,5-dihydroxy-1,2-dihydroisoquinolin-1-one
Traditional Name4,5-dihydroxy-2H-isoquinolin-1-one
CAS Registry NumberNot Available
SMILES
OC1=CNC(=O)C2=CC=CC(O)=C12
InChI Identifier
InChI=1S/C9H7NO3/c11-6-3-1-2-5-8(6)7(12)4-10-9(5)13/h1-4,11-12H,(H,10,13)
InChI KeyKKTAOSKFYPYUHA-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)hubinyuan2018@163.comShenzhen UniversityHu Bin-Yuan2024-03-17View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)hubinyuan2018@163.comShenzhen UniversityHu Bin-Yuan2024-03-17View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)hubinyuan2018@163.comShenzhen UniversityHu Bin-Yuan2024-03-17View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)hubinyuan2018@163.comShenzhen UniversityHu Bin-Yuan2024-03-17View Spectrum
1D_ NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)hubinyuan2018@163.comShenzhen UniversityHu Bin-Yuan2024-03-17View Spectrum
1D_ NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)hubinyuan2018@163.comShenzhen UniversityHu Bin-Yuan2024-03-17View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsoquinolines and derivatives  
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives  
Alternative Parents
Substituents
  • Isoquinoline
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Hydroxypyridine
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Polyol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • 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
logP0.27ChemAxon
pKa (Strongest Acidic)8.42ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.31 m³·mol⁻¹ChemAxon
Polarizability16.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound141442712  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available