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Showing NP-Card for Halfordinol (NP0051363)

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Record Information
Version2.0
Created at2022-04-27 22:45:31 UTC
Updated at2022-04-27 22:45:31 UTC
NP-MRD IDNP0051363
Secondary Accession NumbersNone
Natural Product Identification
Common NameHalfordinol
DescriptionHalfordinol belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Halfordinol is found in Halfordia kendack and Halfordia scleroxyla. Halfordinol is a strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0051363 (Halfordinol)


  Mrv1533004191520092D          

 18 20  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  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
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
Download

3D MOL for NP0051363 (Halfordinol)

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.8402    1.3557   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    0.8571   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373    1.6821   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.1373   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -0.2094   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.7636   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -2.0762   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -2.1122   -0.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.8737   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435   -0.4566   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.8653   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    1.2499    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852    0.3585   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690   -0.9343   -0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -1.3443   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -0.1017   -0.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -1.0274   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.4820   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094    2.3407    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    2.7312    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    1.8079    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.8625   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    1.5477    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    2.2877    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6314    0.6286    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -2.3765   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -2.0803   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -1.1493   -0.5824 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  2  0
  5 17  1  0
 17 18  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 16  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
 18  2  1  0
 16  6  1  0
 15 10  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
 17 27  1  0
 18 28  1  0
  7 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
M  END
Download

3D SDF for NP0051363 (Halfordinol)


  Mrv1533004191520092D          

 18 20  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  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
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051363

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=CN=C(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H

> <INCHI_KEY>
FUXBKWOAAPDDGE-UHFFFAOYSA-N

> <FORMULA>
C14H10N2O2

> <MOLECULAR_WEIGHT>
238.246

> <EXACT_MASS>
238.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.12539549664183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(pyridin-3-yl)-1,3-oxazol-5-yl]phenol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
1.9858961869999996

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294737202949817

> <JCHEM_PKA_STRONGEST_BASIC>
3.716705328732369

> <JCHEM_POLAR_SURFACE_AREA>
59.150000000000006

> <JCHEM_REFRACTIVITY>
76.7067

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halfordinol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0051363 (Halfordinol)

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PDB for NP0051363 (Halfordinol)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.288  -8.578   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0051363 (Halfordinol)
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SMILES for NP0051363 (Halfordinol)
OC1=CC=C(C=C1)C1=CN=C(O1)C1=CC=CN=C1
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INCHI for NP0051363 (Halfordinol)
InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H10N2O2
Average Mass238.2460 Da
Monoisotopic Mass238.07423 Da
IUPAC Name4-[2-(pyridin-3-yl)-1,3-oxazol-5-yl]phenol
Traditional Namehalfordinol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C1=CN=C(O1)C1=CC=CN=C1
InChI Identifier
InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H
InChI KeyFUXBKWOAAPDDGE-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
Halfordia kendackLOTUS Database
Halfordia scleroxylaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassOxazoles  
Direct ParentPhenyl-1,3-oxazoles  
Alternative Parents
Substituents
  • Phenyl-1,3-oxazole
    • 

  • 2,5-disubstituted 1,3-oxazole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Pyridine
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP2.87ALOGPS
logP1.99ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.29ChemAxon
pKa (Strongest Basic)3.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.71 m³·mol⁻¹ChemAxon
Polarizability25.13 ųChemAxon
Number of Rings3ChemAxon
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 IDC00002341  
Chemspider IDNot Available
KEGG Compound IDC10596  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442858  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available