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Showing NP-Card for Chimanine B (NP0083488)

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Record Information
Version2.0
Created at2022-04-29 04:31:13 UTC
Updated at2022-04-29 04:31:13 UTC
NP-MRD IDNP0083488
Secondary Accession NumbersNone
Natural Product Identification
Common NameChimanine B
DescriptionChimanine B belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Chimanine B is found in Galipea longiflora . Chimanine B was first documented in 2007 (PMID: 18035821). Based on a literature review very few articles have been published on chimanine B (PMID: 24858543).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083488 (Chimanine B)


  Mrv1652304292206312D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
Download

3D MOL for NP0083488 (Chimanine B)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.5332    0.3197    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    0.4192    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.6778    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -0.6433    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -1.8399    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -1.8126    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771   -0.5957   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.5335   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    0.6692   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    1.8385   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    1.7953   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    0.5870   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742    0.5134   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.2841   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -0.5087   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    0.2229    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    1.3908    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542   -1.6155    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -2.8011    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712   -2.7295    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.4667   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111    0.6893   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    2.7941   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    2.7007   -0.0816 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  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0083488 (Chimanine B)


  Mrv1652304292206312D          

 13 14  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    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  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C1=CC=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h2-9H,1H3/b5-2+

> <INCHI_KEY>
NJEPMWNTUJFVTQ-GORDUTHDSA-N

> <FORMULA>
C12H11N

> <MOLECULAR_WEIGHT>
169.227

> <EXACT_MASS>
169.089149358

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.725185995476057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1E)-prop-1-en-1-yl]quinoline

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.4878986419999998

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.148809826529394

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
54.89200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-prop-1-en-1-yl]quinoline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083488 (Chimanine B)

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PDB for NP0083488 (Chimanine B)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   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       2.667   0.000   0.000  0.00  0.00           C+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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11   13                                                  
CONECT   13   12    4                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0083488 (Chimanine B)
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SMILES for NP0083488 (Chimanine B)
C\C=C\C1=CC=C2C=CC=CC2=N1
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INCHI for NP0083488 (Chimanine B)
InChI=1S/C12H11N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h2-9H,1H3/b5-2+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H11N
Average Mass169.2270 Da
Monoisotopic Mass169.08915 Da
IUPAC Name2-[(1E)-prop-1-en-1-yl]quinoline
Traditional Name2-[(1E)-prop-1-en-1-yl]quinoline
CAS Registry NumberNot Available
SMILES
C\C=C\C1=CC=C2C=CC=CC2=N1
InChI Identifier
InChI=1S/C12H11N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h2-9H,1H3/b5-2+
InChI KeyNJEPMWNTUJFVTQ-GORDUTHDSA-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
Galipea longifloraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassNot Available
Direct ParentQuinolines and derivatives  
Alternative Parents
Substituents
  • Quinoline
    • 

  • Benzenoid
    • 

  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.8ALOGPS
logP3.49ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)4.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.89 m³·mol⁻¹ChemAxon
Polarizability19.73 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 IDC00052226  
Chemspider ID4790093  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6047558  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ronga L, Del Favero M, Cohen A, Soum C, Le Pape P, Savrimoutou S, Pinaud N, Mullie C, Daulouede S, Vincendeau P, Farvacques N, Agnamey P, Pagniez F, Hutter S, Azas N, Sonnet P, Guillon J: Design, synthesis and biological evaluation of novel 4-alkapolyenylpyrrolo[1,2-a]quinoxalines as antileishmanial agents--part III. Eur J Med Chem. 2014 Jun 23;81:378-93. doi: 10.1016/j.ejmech.2014.05.037. Epub  2014 May 14. [PubMed:24858543  ] 
  2. Guillon J, Forfar I, Desplat V, Fabre SB, Thiolat D, Massip S, Carrie H, Mossalayi D, Jarry C: Synthesis of new 4-(E)-alkenylpyrrolo[1,2-a]quinoxalines as antileishmanial agents by Suzuki-Miyaura cross-coupling reactions. J Enzyme Inhib Med Chem. 2007 Oct;22(5):541-9. doi: 10.1080/14756360701425089. [PubMed:18035821  ]