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Showing NP-Card for 4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one (NP0323567)

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Record Information
Version2.0
Created at2022-09-12 03:04:26 UTC
Updated at2022-09-12 03:04:26 UTC
NP-MRD IDNP0323567
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one
Description(S)-11,12,13-Trinor-7-calamenone 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 (S)-11,12,13-Trinor-7-calamenone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (S)-11,12,13-Trinor-7-calamenone has been detected, but not quantified in, root vegetables. 4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one is found in Cyperus rotundus and Scapania nemorea. This could make (S)-11,12,13-trinor-7-calamenone a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)


  Mrv0541 02241209382D          

 13 14  0  0  0  0            999 V2000
    0.0000    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
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3D MOL for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)

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3D SDF for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)

  Mrv0541 02241209382D          

 13 14  0  0  0  0            999 V2000
    0.0000    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  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
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0323567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(=O)C2=CC(C)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3

> <INCHI_KEY>
SQESYXTWWGWCFK-UHFFFAOYSA-N

> <FORMULA>
C12H14O

> <MOLECULAR_WEIGHT>
174.239

> <EXACT_MASS>
174.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.181110641410783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.0815651539999998

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.566938233690507

> <JCHEM_PKA_STRONGEST_BASIC>
-7.469492113006201

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
53.9165

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)
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PDB for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   0.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.333  -1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.664  -1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.664   0.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.333   1.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.333   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.336   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.336   1.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.333  -3.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.669   3.465   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.669   0.385   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   13                                                  
CONECT   11    3                                                            
CONECT   12    7                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)
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SMILES for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)
CC1CCC(=O)C2=CC(C)=CC=C12
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INCHI for NP0323567 (4,7-dimethyl-3,4-dihydro-2h-naphthalen-1-one)
InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H14O
Average Mass174.2390 Da
Monoisotopic Mass174.10447 Da
IUPAC Name4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
Traditional Name4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CAS Registry NumberNot Available
SMILES
CC1CCC(=O)C2=CC(C)=CC=C12
InChI Identifier
InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3
InChI KeySQESYXTWWGWCFK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cyperus rotundusLOTUS Database
Scapania nemoreaLOTUS Database
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
    • 

  • Ketone
    • 

  • 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
logP2.88ALOGPS
logP3.08ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.57ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.92 m³·mol⁻¹ChemAxon
Polarizability20.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040823  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021512  
KNApSAcK IDNot Available
Chemspider ID4475869  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5316902  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]