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Showing NP-Card for Methylionene (NP0139367)

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Record Information
Version2.0
Created at2022-06-29 19:51:16 UTC
Updated at2022-06-29 19:51:16 UTC
NP-MRD IDNP0139367
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethylionene
DescriptionMethylionene belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on Methylionene.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0139367 (Methylionene)


  Mrv1652306292221512D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -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
    0.0000   -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
    0.0000   -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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.7284    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
  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  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
Download

3D MOL for NP0139367 (Methylionene)

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.7811   -0.8796    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.7376    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.7367    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -1.6181    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422   -0.4304    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265    0.5723   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    0.4410    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7422    1.5207   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.8382   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    1.5663   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    0.7509   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -0.3550    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.2129    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -1.7227   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158   -1.9738    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -0.3648    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -0.4900   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -2.6571    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -2.4327    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.4133   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    1.4851    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    2.5071   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    2.3118   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    2.5448    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    2.5810   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    1.1799   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    0.2988   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.4321   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.6698    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.8194    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.8329    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -2.1667   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -2.4081    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -1.6010   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  5 12  1  0
 12 13  1  0
 12 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  3  2  1  0
  9  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  4 19  1  0
  3 18  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 11 27  1  0
 11 28  1  0
 10 25  1  0
 10 26  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

3D SDF for NP0139367 (Methylionene)


  Mrv1652306292221512D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -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
    0.0000   -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
    0.0000   -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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.7284    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
  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  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C2=C(C=C1)C(C)(C)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20/c1-10-7-8-13-12(11(10)2)6-5-9-14(13,3)4/h7-8H,5-6,9H2,1-4H3

> <INCHI_KEY>
FXJRXZWVNPHANR-UHFFFAOYSA-N

> <FORMULA>
C14H20

> <MOLECULAR_WEIGHT>
188.314

> <EXACT_MASS>
188.156500644

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.88372555200109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,5,6-tetramethyl-1,2,3,4-tetrahydronaphthalene

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.0394090170000005

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.6463

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,5,6-tetramethyl-3,4-dihydro-2H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0139367 (Methylionene)

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PDB for NP0139367 (Methylionene)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.944   1.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.390   1.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12   13                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0139367 (Methylionene)
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SMILES for NP0139367 (Methylionene)
CC1=C(C)C2=C(C=C1)C(C)(C)CCC2
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INCHI for NP0139367 (Methylionene)
InChI=1S/C14H20/c1-10-7-8-13-12(11(10)2)6-5-9-14(13,3)4/h7-8H,5-6,9H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H20
Average Mass188.3140 Da
Monoisotopic Mass188.15650 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1=C(C)C2=C(C=C1)C(C)(C)CCC2
InChI Identifier
InChI=1S/C14H20/c1-10-7-8-13-12(11(10)2)6-5-9-14(13,3)4/h7-8H,5-6,9H2,1-4H3
InChI KeyFXJRXZWVNPHANR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassTetralins  
Sub ClassNot Available
Direct ParentTetralins  
Alternative Parents
Substituents
  • Tetralin
    • 

  • Aromatic hydrocarbon
    • 

  • Polycyclic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2283668  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3015543  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available