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Showing NP-Card for 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone (NP0336446)

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Record Information
Version2.0
Created at2024-09-11 06:17:49 UTC
Updated at2024-09-11 06:17:49 UTC
NP-MRD IDNP0336446
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone
Description Based on a literature review very few articles have been published on 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)


  Mrv2104 05262308502D          

 12 13  0  0  0  0            999 V2000
   -1.4289    2.4750    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)

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3D SDF for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)

  Mrv2104 05262308502D          

 12 13  0  0  0  0            999 V2000
   -1.4289    2.4750    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=CC(=O)CCC2CC1

> <INCHI_IDENTIFIER>
InChI=1/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3

> <INCHI_KEY>
NGSXTBFUMNXJDK-UHFFFAOYNA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.232

> <EXACT_MASS>
162.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.91392984728779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-one

> <JCHEM_LOGP>
2.3232491646666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.37623109554723

> <JCHEM_PKA_STRONGEST_BASIC>
-4.696265722551685

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.969699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)
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PDB for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   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   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    5    9                                                       
CONECT    5    4   11                                                       
CONECT    6    8   10                                                       
CONECT    7   10   11                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3    4   10                                                  
CONECT   10    6    7    9                                                  
CONECT   11    5    7   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)
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SMILES for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)
CC1=CC2=CC(=O)CCC2CC1
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INCHI for NP0336446 (4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone)
InChI=1/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3
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Synonyms
ValueSource
4,4a,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenoneGenerator
4,4Α,5,6-tetrahydro-7-methyl-2(3H)-naphthalenoneGenerator
Chemical FormulaC11H14O
Average Mass162.2320 Da
Monoisotopic Mass162.10447 Da
IUPAC Name7-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-one
Traditional Name7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
CAS Registry NumberNot Available
SMILES
CC1=CC2=CC(=O)CCC2CC1
InChI Identifier
InChI=1/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3
InChI KeyNGSXTBFUMNXJDK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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
logP2.32ChemAxon
pKa (Strongest Acidic)18.38ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.97 m³·mol⁻¹ChemAxon
Polarizability18.91 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available