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Showing NP-Card for Eugeniinaline G (NP0332332)

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Record Information
Version1.0
Created at2024-01-04 12:05:00 UTC
Updated at2024-05-03 18:44:57 UTC
NP-MRD IDNP0332332
Secondary Accession NumbersNone
Natural Product Identification
Common NameEugeniinaline G
Description Based on a literature review very few articles have been published on (5R)-5-Ethyl-1-azabicyclo[3.3.1]Nonane-2-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332332 (Eugeniinaline G)


  Mrv2104 01042412052D          

 12 13  0  0  1  0            999 V2000
    0.8190    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7713    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
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3D MOL for NP0332332 (Eugeniinaline G)

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3D SDF for NP0332332 (Eugeniinaline G)

  Mrv2104 01042412052D          

 12 13  0  0  1  0            999 V2000
    0.8190    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7713    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -1.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332332

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]12CCCN(C1)C(=O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-2-10-5-3-7-11(8-10)9(12)4-6-10/h2-8H2,1H3/t10-/m1/s1

> <INCHI_KEY>
ZITKEOSKZASDGJ-SNVBAGLBSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.252

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.07151797211896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-ethyl-1-azabicyclo[3.3.1]nonan-2-one

> <JCHEM_LOGP>
1.2472135556666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.901671660976695

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
48.09570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-ethyl-1-azabicyclo[3.3.1]nonan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0332332 (Eugeniinaline G)
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PDB for NP0332332 (Eugeniinaline G)
HEADER    PROTEIN                                 04-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-24         0                                  
HETATM    1  C   UNK     0       1.529   4.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.862   3.652   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.862   2.112   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.440   1.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.850   0.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.440  -1.323   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.351  -2.412   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.365   0.099   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.862  -1.913   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.285  -1.323   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.875   0.099   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.285   1.522   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8    6   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    3                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0332332 (Eugeniinaline G)
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SMILES for NP0332332 (Eugeniinaline G)
CC[C@]12CCCN(C1)C(=O)CC2
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INCHI for NP0332332 (Eugeniinaline G)
InChI=1S/C10H17NO/c1-2-10-5-3-7-11(8-10)9(12)4-6-10/h2-8H2,1H3/t10-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H17NO
Average Mass167.2520 Da
Monoisotopic Mass167.13101 Da
IUPAC Name(5R)-5-ethyl-1-azabicyclo[3.3.1]nonan-2-one
Traditional Name(5R)-5-ethyl-1-azabicyclo[3.3.1]nonan-2-one
CAS Registry NumberNot Available
SMILES
CC[C@]12CCCN(C1)C(=O)CC2
InChI Identifier
InChI=1S/C10H17NO/c1-2-10-5-3-7-11(8-10)9(12)4-6-10/h2-8H2,1H3/t10-/m1/s1
InChI KeyZITKEOSKZASDGJ-SNVBAGLBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-05-03View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-01-04View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-01-04View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-01-04View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-01-04View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-01-04View Spectrum
1D NMR[13C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-01-04View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)yylow@um.edu.myNot AvailableNot Available2024-01-04View Spectrum
1D NMR1H NMR Spectrum (1D, 400.13200065 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100.622830277 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400.132470967 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.132470967, CDCl3, simulated)YylowDepartment of Chemistry, Faculty of Science, Universiti MalayaYun-Yee Low2024-05-03View Spectrum
Species
Species of Origin
Species NameSourceReference
eugeniifolia
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.25ChemAxon
pKa (Strongest Basic)-0.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.1 m³·mol⁻¹ChemAxon
Polarizability19.07 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 Compound122216629  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tan YS, Ng MP, Tan CH, Tang WK, Sim KS, Yong KT, Krishnan P, Lim KH, Lim SH, Low YY: Quinoline, Indole, and Isogranatanine Alkaloids from Malayan Leuconotis eugeniifolia. J Nat Prod. 2024 Feb 23;87(2):286-296. doi: 10.1021/acs.jnatprod.3c00960. Epub  2024 Jan 29. [PubMed:38284153  ]