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Showing NP-Card for capillone (NP0248456)

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Record Information
Version2.0
Created at2022-09-07 10:43:41 UTC
Updated at2022-09-07 10:43:41 UTC
NP-MRD IDNP0248456
Secondary Accession NumbersNone
Natural Product Identification
Common Namecapillone
DescriptionCapillone belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). capillone is found in Artemisia capillaris. capillone was first documented in 2022 (PMID: 35538378). Based on a literature review very few articles have been published on Capillone.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0248456 (capillone)


  Mrv1652309072212432D          

 13 13  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for NP0248456 (capillone)

     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    5.2814   -0.3366    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.4012    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -0.0678    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    0.6734   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    0.1726   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.8756   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275    1.9849   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    0.3092   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    1.0053   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072    0.4712   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949   -0.7398   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -1.4554    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.8971    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -1.3250    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389   -0.4854    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    0.2525    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603    1.3619   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -1.0219    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    1.6271   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -0.7773    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    1.9635   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    1.0549   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -1.1408    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184   -2.4093    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -1.4970    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for NP0248456 (capillone)


  Mrv1652309072212432D          

 13 13  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248456

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+

> <INCHI_KEY>
GHNBEBDYYSVNEK-XPQLPGEHSA-N

> <FORMULA>
C12H12O

> <MOLECULAR_WEIGHT>
172.227

> <EXACT_MASS>
172.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.035551443281882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-1-phenylhexa-2,4-dien-1-one

> <JCHEM_LOGP>
3.2010370096666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.417376078146432

> <JCHEM_PKA_STRONGEST_BASIC>
-7.299341963932001

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.100600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-1-phenylhexa-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0248456 (capillone)

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PDB for NP0248456 (capillone)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0248456 (capillone)
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SMILES for NP0248456 (capillone)
C\C=C\C=C\C(=O)C1=CC=CC=C1
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INCHI for NP0248456 (capillone)
InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+
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View in JSmol
Synonyms
ValueSource
1-Phenyl-2,4-hexadiene-1-oneKegg
Chemical FormulaC12H12O
Average Mass172.2270 Da
Monoisotopic Mass172.08882 Da
IUPAC Name(2E,4E)-1-phenylhexa-2,4-dien-1-one
Traditional Name(2E,4E)-1-phenylhexa-2,4-dien-1-one
CAS Registry NumberNot Available
SMILES
C\C=C\C=C\C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+
InChI KeyGHNBEBDYYSVNEK-XPQLPGEHSA-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
Artemisia capillarisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoyl derivatives  
Direct ParentBenzoyl derivatives  
Alternative Parents
Substituents
  • Aryl ketone
    • 

  • Benzoyl
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP3.2ChemAxon
pKa (Strongest Acidic)17.42ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.1 m³·mol⁻¹ChemAxon
Polarizability20.04 ųChemAxon
Number of Rings1ChemAxon
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 ID4474931  
KEGG Compound IDC16928  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5315675  
PDB IDNot Available
ChEBI ID80803  
Good Scents IDNot Available
References
General References
  1. Bhadani RV, Gajera HP, Hirpara DG, Savaliya DD, Anuj SA: Biosynthesis and characterization of extracellular metabolites-based nanoparticles to control the whitefly. Arch Microbiol. 2022 May 10;204(6):311. doi: 10.1007/s00203-022-02917-7. [PubMed:35538378  ] 
  2. LOTUS database [Link]