Np mrd loader

Showing NP-Card for Isoegomaketone (NP0057264)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 02:45:17 UTC
Updated at2022-04-28 02:45:17 UTC
NP-MRD IDNP0057264
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoegomaketone
DescriptionIsoegomaketone belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Isoegomaketone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Isoegomaketone has been detected, but not quantified in, fats and oils and herbs and spices. Isoegomaketone is found in Perilla frutescens . This could make isoegomaketone a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057264 (Isoegomaketone)


  Mrv0541 05061308532D          

 12 12  0  0  0  0            999 V2000
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
Download

3D MOL for NP0057264 (Isoegomaketone)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.3881    1.0303    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.1010   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -1.2194    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    0.6844   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    0.0923   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    0.6951   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162    1.7965   -0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    0.0463    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    0.5364   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -0.3858    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -1.3770    1.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -1.1471    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    0.5690    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    2.0579    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655    1.0504    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.1014   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -1.6116    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -1.9156   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -1.1016    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    1.6293   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.8520    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.4764   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991   -0.2489    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -1.8052    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
 12 24  1  0
 10 23  1  0
  9 22  1  0
M  END
Download

3D SDF for NP0057264 (Isoegomaketone)


  Mrv0541 05061308532D          

 12 12  0  0  0  0            999 V2000
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C\C(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+

> <INCHI_KEY>
XEYCZVQIOJGCNL-ONEGZZNKSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.13975627816649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.545654618

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.234627265453746

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008764991282263

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
48.44500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0057264 (Isoegomaketone)

Download
PDB for NP0057264 (Isoegomaketone)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.394   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    9   12                                                       
CONECT    8    1    2    3                                                  
CONECT    9    5    7   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0057264 (Isoegomaketone)
Download
SMILES for NP0057264 (Isoegomaketone)
CC(C)\C=C\C(=O)C1=COC=C1
Download
INCHI for NP0057264 (Isoegomaketone)
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+
Download
View in JSmol
Synonyms
ValueSource
1-(3-Furanyl)-4-methyl-2-penten-1-oneHMDB
1-(3-Furanyl)-4-methyl-2-penten-1-one, 9ciHMDB
1-(Furan-3-yl)-4-methylpent-2-en-1-oneMeSH
IsoegomaketoneMeSH
Chemical FormulaC10H12O2
Average Mass164.2011 Da
Monoisotopic Mass164.08373 Da
IUPAC Name(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
Traditional Name(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC(C)\C=C\C(=O)C1=COC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+
InChI KeyXEYCZVQIOJGCNL-ONEGZZNKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Perilla frutescensPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAryl ketones  
Alternative Parents
Substituents
  • Aryl ketone
    • 

  • Heteroaromatic compound
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Furan
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.48ALOGPS
logP2.55ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.23ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.44 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036098  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014938  
KNApSAcK IDC00010328  
Chemspider ID4477100  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318556  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available