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Showing NP-Card for Peganol (NP0068341)

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Record Information
Version2.0
Created at2022-04-28 13:28:47 UTC
Updated at2022-04-28 13:28:47 UTC
NP-MRD IDNP0068341
Secondary Accession NumbersNone
Natural Product Identification
Common NamePeganol
DescriptionZINC488402 belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Peganol is found in Nitraria komarovii, Nitraria schoberi and Peganum harmala L. . Based on a literature review very few articles have been published on ZINC488402.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0068341 (Peganol)


  Mrv1652304282215282D          

 14 16  0  0  1  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   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
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
Download

3D MOL for NP0068341 (Peganol)

     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.2764   -0.4203   -2.3861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4860   -1.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2297    0.0696   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    0.0302   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.3618   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.7186    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -0.6861    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -0.2857    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490   -0.2622    1.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767    0.1118    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    0.2294    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -0.0952    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    0.8774   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    0.4928   -0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.3253   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.4848   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.3222   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -0.3836   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -1.0358    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -0.9628    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    1.2790    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -0.4923    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.1429    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -1.1161    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    0.7356   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    1.8839   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
 10 14  1  0
  3  8  1  0
  1 15  1  0
  2 16  1  6
 13 25  1  0
 13 26  1  0
 12 23  1  0
 12 24  1  0
 11 21  1  0
 11 22  1  0
  7 20  1  0
  6 19  1  0
  5 18  1  0
  4 17  1  0
M  END
Download

3D SDF for NP0068341 (Peganol)


  Mrv1652304282215282D          

 14 16  0  0  1  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    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    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   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
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1N2CCCC2=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2/t11-/m1/s1

> <INCHI_KEY>
RDWJAMWCGSWTQS-LLVKDONJSA-N

> <FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.23

> <EXACT_MASS>
188.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.258420251368594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.2422286949999999

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.521856517914625

> <JCHEM_PKA_STRONGEST_BASIC>
8.406091312814059

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
55.882700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0068341 (Peganol)

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PDB for NP0068341 (Peganol)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.590   3.613   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

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3D PDB for NP0068341 (Peganol)
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SMILES for NP0068341 (Peganol)
O[C@H]1N2CCCC2=NC2=CC=CC=C12
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INCHI for NP0068341 (Peganol)
InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2/t11-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H12N2O
Average Mass188.2300 Da
Monoisotopic Mass188.09496 Da
IUPAC Name(9R)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol
Traditional Name(9R)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-ol
CAS Registry NumberNot Available
SMILES
O[C@H]1N2CCCC2=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2/t11-/m1/s1
InChI KeyRDWJAMWCGSWTQS-LLVKDONJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nitraria komaroviiPlant
Nitraria schoberiPlant
Peganum harmalaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazanaphthalenes  
Sub ClassBenzodiazines  
Direct ParentQuinazolines  
Alternative Parents
Substituents
  • Quinazoline
    • 

  • N-alkylpyrrolidine
    • 

  • Benzenoid
    • 

  • Imidolactam
    • 

  • Pyrrolidine
    • 

  • Alkanolamine
    • 

  • Amidine
    • 

  • Carboxylic acid amidine
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organooxygen 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
logP0.7ALOGPS
logP1.24ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.52ChemAxon
pKa (Strongest Basic)8.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area35.83 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.88 m³·mol⁻¹ChemAxon
Polarizability20.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID792721  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound906608  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References