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Showing NP-Card for Temuline (NP0086047)

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Record Information
Version2.0
Created at2022-04-29 06:25:57 UTC
Updated at2022-04-29 06:25:57 UTC
NP-MRD IDNP0086047
Secondary Accession NumbersNone
Natural Product Identification
Common NameTemuline
Description Temuline is found in Lolium temulentum . Based on a literature review very few articles have been published on N-methyl-9-oxa-3-azatricyclo[3.3.1.0³,⁷]Nonan-1-amine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086047 (Temuline)


  Mrv1652304292208252D          

 11 13  0  0  0  0            999 V2000
   -1.0940    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    0.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.5891    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
Download

3D MOL for NP0086047 (Temuline)

     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8412   -0.8118    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7461   -1.1371   -0.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.4417   -0.0866 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6330    1.0689   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    1.3381   -0.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2967    1.3909    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -0.1303    1.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2308   -0.4936    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.1536   -1.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -0.8005   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -0.6579    1.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -1.7790    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.4369   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -0.1548    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.5675   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    1.2943   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    1.6075    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    2.2608   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.7723    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462    1.8934    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.3987    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -0.0119    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -1.5675   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.8393   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -0.5512   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 10  3  1  0
 11  3  1  0
  9  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  6
  6 19  1  0
  6 20  1  0
  7 21  1  1
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

3D SDF for NP0086047 (Temuline)


  Mrv1652304292208252D          

 11 13  0  0  0  0            999 V2000
   -1.0940    0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    0.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    0.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.5891    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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC12CC3CC(CN3C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O/c1-9-8-3-6-2-7(11-8)4-10(6)5-8/h6-7,9H,2-5H2,1H3

> <INCHI_KEY>
RMUSGQGZCQWEQY-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O

> <MOLECULAR_WEIGHT>
154.213

> <EXACT_MASS>
154.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.650719241295462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-9-oxa-3-azatricyclo[3.3.1.0^{3,7}]nonan-1-amine

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
0.2741977526666664

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.663960467098

> <JCHEM_POLAR_SURFACE_AREA>
24.5

> <JCHEM_REFRACTIVITY>
41.3518

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-9-oxa-3-azatricyclo[3.3.1.0^{3,7}]nonan-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0086047 (Temuline)

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PDB for NP0086047 (Temuline)
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      -2.042   1.753   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.252   0.431   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.288   0.455   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.905   0.502   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.410   2.009   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.905   1.467   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.401   2.009   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.523   0.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.354  -1.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.905  -0.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.457  -1.100   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3    8                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   26    0
END

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3D PDB for NP0086047 (Temuline)
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SMILES for NP0086047 (Temuline)
CNC12CC3CC(CN3C1)O2
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INCHI for NP0086047 (Temuline)
InChI=1S/C8H14N2O/c1-9-8-3-6-2-7(11-8)4-10(6)5-8/h6-7,9H,2-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H14N2O
Average Mass154.2130 Da
Monoisotopic Mass154.11061 Da
IUPAC NameN-methyl-9-oxa-3-azatricyclo[3.3.1.0^{3,7}]nonan-1-amine
Traditional NameN-methyl-9-oxa-3-azatricyclo[3.3.1.0^{3,7}]nonan-1-amine
CAS Registry NumberNot Available
SMILES
CNC12CC3CC(CN3C1)O2
InChI Identifier
InChI=1S/C8H14N2O/c1-9-8-3-6-2-7(11-8)4-10(6)5-8/h6-7,9H,2-5H2,1H3
InChI KeyRMUSGQGZCQWEQY-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
Lolium temulentumPlant
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
logP-0.72ALOGPS
logP0.27ChemAxon
logS0.34ALOGPS
pKa (Strongest Basic)8.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.5 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.35 m³·mol⁻¹ChemAxon
Polarizability16.65 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00056163  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12311354  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available