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Showing NP-Card for 7-Methoxy-1-tetralone (NP0138357)

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Record Information
Version1.0
Created at2022-05-31 17:56:18 UTC
Updated at2022-05-31 17:56:19 UTC
NP-MRD IDNP0138357
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-Methoxy-1-tetralone
Description7-Methoxy-1-tetralone 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. It was first documented in 2018 (PMID: 29758567). Based on a literature review very few articles have been published on 7-Methoxy-1-tetralone (PMID: 32117722).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138357 (7-Methoxy-1-tetralone)


  Mrv1652305312219562D          

 13 14  0  0  0  0            999 V2000
   -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 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
    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
    2.1434   -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
    1.4289   -2.4750    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
Download

3D MOL for NP0138357 (7-Methoxy-1-tetralone)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.8579   -1.1127    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.2092   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    0.4554   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    1.7184   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.9561   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.9525   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -0.3196    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472   -0.5497    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1784   -1.3828    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -2.5390    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -1.0687    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    0.0029   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    1.2587    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -1.0726    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -1.7762   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5091   -1.4963    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    2.5163   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    2.9653   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.5362    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.6201    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135   -1.9898    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9444    0.1823   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -0.2775   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    2.0764   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153    1.4478    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  8  2  0
  8  7  1  0
  7  6  2  0
  6 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  9  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  8 19  1  0
 13 24  1  0
 13 25  1  0
 12 22  1  0
 12 23  1  0
 11 20  1  0
 11 21  1  0
  5 18  1  0
  4 17  1  0
M  END
Download

3D SDF for NP0138357 (7-Methoxy-1-tetralone)


  Mrv1652305312219562D          

 13 14  0  0  0  0            999 V2000
   -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 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
    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
    2.1434   -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
    1.4289   -2.4750    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CCCC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3

> <INCHI_KEY>
GABLTKRIYDNDIN-UHFFFAOYSA-N

> <FORMULA>
C11H12O2

> <MOLECULAR_WEIGHT>
176.215

> <EXACT_MASS>
176.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.169405429105772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

> <JCHEM_LOGP>
2.1234534026666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.552645342751106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831032935849075

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.7899

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-3,4-dihydro-2H-naphthalen-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138357 (7-Methoxy-1-tetralone)

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PDB for NP0138357 (7-Methoxy-1-tetralone)
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12    3                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0138357 (7-Methoxy-1-tetralone)
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SMILES for NP0138357 (7-Methoxy-1-tetralone)
COC1=CC2=C(CCCC2=O)C=C1
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INCHI for NP0138357 (7-Methoxy-1-tetralone)
InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H12O2
Average Mass176.2150 Da
Monoisotopic Mass176.08373 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number6836-19-7
SMILES
COC1=CC2=C(CCCC2=O)C=C1
InChI Identifier
InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
InChI KeyGABLTKRIYDNDIN-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
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Ketone
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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 ID73331  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81276  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wen Y, Cai X, Chen S, Fu W, Chai D, Zhang H, Zhang Y: 7-Methoxy-1-Tetralone Induces Apoptosis, Suppresses Cell Proliferation and Migration in Hepatocellular Carcinoma via Regulating c-Met, p-AKT, NF-kappaB, MMP2, and MMP9 Expression. Front Oncol. 2020 Feb 7;10:58. doi: 10.3389/fonc.2020.00058. eCollection 2020. [PubMed:32117722  ] 
  2. Amakali KT, Legoabe LJ, Petzer A, Petzer JP: Synthesis and in vitro Evaluation of 2-heteroarylidene-1-tetralone Derivatives as Monoamine Oxidase Inhibitors. Drug Res (Stuttg). 2018 Dec;68(12):687-695. doi: 10.1055/a-0620-8309. Epub 2018 May 14. [PubMed:29758567  ]