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Showing NP-Card for cyclohexenone (NP0260035)

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Record Information
Version2.0
Created at2022-09-08 02:04:57 UTC
Updated at2022-09-08 02:04:57 UTC
NP-MRD IDNP0260035
Secondary Accession NumbersNone
Natural Product Identification
Common Namecyclohexenone
Description cyclohexenone is found in Lindera glauca and Solanum stuckertii. cyclohexenone was first documented in 2001 (PMID: 11380545).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0260035 (cyclohexenone)


  Mrv1533004161504482D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
Download

3D MOL for NP0260035 (cyclohexenone)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3251    1.4182   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    0.8540   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    1.5552    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.9057    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -0.5706    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.1036    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -0.6174   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.6346    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    1.4672    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -0.8391   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -1.0021    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -2.1878    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -0.5999    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -1.1170   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.7973   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  7 14  1  0
  7 15  1  0
  6 12  1  0
  6 13  1  0
  5 10  1  0
  5 11  1  0
  4  9  1  0
  3  8  1  0
M  END
Download

3D SDF for NP0260035 (cyclohexenone)


  Mrv1533004161504482D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2

> <INCHI_KEY>
FWFSEYBSWVRWGL-UHFFFAOYSA-N

> <FORMULA>
C6H8O

> <MOLECULAR_WEIGHT>
96.129

> <EXACT_MASS>
96.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.42557798698593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohex-2-en-1-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.4860177543333335

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.762269253067384

> <JCHEM_PKA_STRONGEST_BASIC>
-4.64803456092439

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
29.340699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexenone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0260035 (cyclohexenone)

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PDB for NP0260035 (cyclohexenone)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0260035 (cyclohexenone)
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SMILES for NP0260035 (cyclohexenone)
O=C1CCCC=C1
Download
INCHI for NP0260035 (cyclohexenone)
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
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View in JSmol
Synonyms
ValueSource
1-Cyclohexen-3-oneChEBI
2-CyclohexenoneChEBI
3-OxocyclohexeneChEBI
Cyclohexen-3-oneChEBI
2-Cyclohexen-1-one, 18O-labeledMeSH
2-Cyclohexen-1-one, ion(1-)MeSH
Chemical FormulaC6H8O
Average Mass96.1290 Da
Monoisotopic Mass96.05751 Da
IUPAC Namecyclohex-2-en-1-one
Traditional Namecyclohexenone
CAS Registry NumberNot Available
SMILES
O=C1CCCC=C1
InChI Identifier
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
InChI KeyFWFSEYBSWVRWGL-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 Origin
Species NameSourceReference
Lindera glaucaLOTUS Database
Solanum stuckertiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclohexenones  
Alternative Parents
Substituents
  • Cyclohexenone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
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
logP0.97ALOGPS
logP1.49ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)18.76ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.34 m³·mol⁻¹ChemAxon
Polarizability10.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029645  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC02395  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13594  
PDB IDNot Available
ChEBI ID15977  
Good Scents IDNot Available
References
General References
  1. Nilsson AM, Gafvert E, Salvador L, Luthman K, Bruze M, Gruvberger B, Nilsson JL, Karlberg AT: Mechanism of the antigen formation of carvone and related alpha, beta-unsaturated ketones. Contact Dermatitis. 2001 Jun;44(6):347-56. doi:  10.1034/j.1600-0536.2001.044006347.x. [PubMed:11380545  ] 
  2. LOTUS database [Link]