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Showing NP-Card for Homoglomerine (NP0068337)

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Record Information
Version2.0
Created at2022-04-28 13:28:30 UTC
Updated at2022-04-28 13:28:30 UTC
NP-MRD IDNP0068337
Secondary Accession NumbersNone
Natural Product Identification
Common NameHomoglomerine
Description2-Ethyl-1-methyl-1,4-dihydroquinazolin-4-one 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. Homoglomerine is found in Glomeris marginata and Glomeris marginata Vill.. 2-Ethyl-1-methyl-1,4-dihydroquinazolin-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0068337 (Homoglomerine)


  Mrv1533004241505122D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   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 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
    1.4289    0.8250    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
    2.8579    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for NP0068337 (Homoglomerine)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.5424    1.1843   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -0.0747   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.2940   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    1.5773   -0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4183    1.9185   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    3.1124   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    0.9687   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551    1.2675   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406    0.2979    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -1.0123    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -1.3057    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -0.3433    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.6475    0.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -2.0185    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    1.9475    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    1.0034    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.5423   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -0.8435   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -0.5094    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    2.3080   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7748    0.6147    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199   -1.7519    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -2.3351    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -2.5924   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -2.5149    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -2.0873    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13  3  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 14 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

3D SDF for NP0068337 (Homoglomerine)


  Mrv1533004241505122D          

 14 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   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 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
    1.4289    0.8250    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
    2.8579    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
  1  2  1  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=NC(=O)C2=CC=CC=C2N1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O/c1-3-10-12-11(14)8-6-4-5-7-9(8)13(10)2/h4-7H,3H2,1-2H3

> <INCHI_KEY>
YFMKCGZMNQAWBR-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O

> <MOLECULAR_WEIGHT>
188.23

> <EXACT_MASS>
188.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.390867952131714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethyl-1-methyl-1,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.3631865510000005

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42800392832679146

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
55.81820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1-methylquinazolin-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0068337 (Homoglomerine)

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PDB for NP0068337 (Homoglomerine)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -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  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0068337 (Homoglomerine)
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SMILES for NP0068337 (Homoglomerine)
CCC1=NC(=O)C2=CC=CC=C2N1C
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INCHI for NP0068337 (Homoglomerine)
InChI=1S/C11H12N2O/c1-3-10-12-11(14)8-6-4-5-7-9(8)13(10)2/h4-7H,3H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H12N2O
Average Mass188.2300 Da
Monoisotopic Mass188.09496 Da
IUPAC Name2-ethyl-1-methyl-1,4-dihydroquinazolin-4-one
Traditional Name2-ethyl-1-methylquinazolin-4-one
CAS Registry NumberNot Available
SMILES
CCC1=NC(=O)C2=CC=CC=C2N1C
InChI Identifier
InChI=1S/C11H12N2O/c1-3-10-12-11(14)8-6-4-5-7-9(8)13(10)2/h4-7H,3H2,1-2H3
InChI KeyYFMKCGZMNQAWBR-UHFFFAOYSA-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
Glomeris marginataLOTUS Database
Glomeris marginata Vill.Animalia
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
    • 

  • Pyrimidone
    • 

  • Benzenoid
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • 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
logP1.53ALOGPS
logP1.36ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-0.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.82 m³·mol⁻¹ChemAxon
Polarizability20.39 ųChemAxon
Number of Rings2ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available