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Showing NP-Card for Apritone (NP0337745)

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Record Information
Version2.0
Created at2024-09-11 12:11:48 UTC
Updated at2024-09-11 12:11:48 UTC
NP-MRD IDNP0337745
Secondary Accession NumbersNone
Natural Product Identification
Common NameApritone
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337745 (Apritone)


  Mrv2104 05262314442D          

 16 16  0  0  0  0            999 V2000
   -3.5258   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
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3D MOL for NP0337745 (Apritone)

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3D SDF for NP0337745 (Apritone)

  Mrv2104 05262314442D          

 16 16  0  0  0  0            999 V2000
   -3.5258   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+

> <INCHI_KEY>
ZNSALEJHPSBXDK-JLHYYAGUNA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.434719706141482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopentan-1-one

> <JCHEM_LOGP>
4.4614717630000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.416819276971891

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
71.2251

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
citryl cyclopentanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337745 (Apritone)
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PDB for NP0337745 (Apritone)
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      -6.581  -0.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.183  -1.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.645  -1.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.095  -0.535   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.293   0.432   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.211   1.973   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.760   0.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.426  -0.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.091   0.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.243  -0.535   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.578   0.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.912  -0.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.247   0.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.581  -0.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.091   1.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.247   1.777   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15    9                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0337745 (Apritone)
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SMILES for NP0337745 (Apritone)
CC(C)=CCC\C(C)=C\CC1CCCC1=O
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INCHI for NP0337745 (Apritone)
InChI=1/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+
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SynonymsNot Available
Chemical FormulaC15H24O
Average Mass220.3560 Da
Monoisotopic Mass220.18272 Da
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]cyclopentan-1-one
Traditional Namecitryl cyclopentanone
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC1CCCC1=O
InChI Identifier
InChI=1/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+
InChI KeyZNSALEJHPSBXDK-JLHYYAGUNA-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
logP4.46ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity71.23 m³·mol⁻¹ChemAxon
Polarizability27.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available