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Showing NP-Card for (1z)-1-phenylhex-1-en-4-yn-3-one (NP0317266)

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Record Information
Version2.0
Created at2022-09-11 17:02:44 UTC
Updated at2022-09-11 17:02:44 UTC
NP-MRD IDNP0317266
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1z)-1-phenylhex-1-en-4-yn-3-one
DescriptionC12H10O belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. (1z)-1-phenylhex-1-en-4-yn-3-one is found in Artemisia capillaris. (1z)-1-phenylhex-1-en-4-yn-3-one was first documented in 2013 (PMID: 23742478). Based on a literature review a small amount of articles have been published on C12H10O (PMID: 35302000) (PMID: 29850035).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)


  Mrv1652309112219022D          

 13 13  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -0.7145    1.2375    0.0000 O   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
    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  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
 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 NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.3844    0.5744    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    0.5048    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.4258    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.2954    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.3134    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -0.9863   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3895   -1.4439   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -0.6910    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.2498    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.9695    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808    0.7863    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -0.1677   -0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -0.8796   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -0.2585    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    1.5356    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.5892   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -1.7614   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.5074   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.4090    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    1.7095    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    1.3321    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376   -0.3757   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -1.6234   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  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
  6 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
Download

3D SDF for NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)


  Mrv1652309112219022D          

 13 13  0  0  0  0            999 V2000
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -0.7145    1.2375    0.0000 O   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
    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  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  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
 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>
NP0317266

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-10H,1H3/b10-9-

> <INCHI_KEY>
GNWGSNAZSBIJDY-KTKRTIGZSA-N

> <FORMULA>
C12H10O

> <MOLECULAR_WEIGHT>
170.211

> <EXACT_MASS>
170.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.584267462808757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-phenylhex-1-en-4-yn-3-one

> <JCHEM_LOGP>
3.707457323333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985809445413183

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
55.25210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-phenylhex-1-en-4-yn-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)

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PDB for NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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 NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)
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SMILES for NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)
CC#CC(=O)\C=C/C1=CC=CC=C1
Download
INCHI for NP0317266 ((1z)-1-phenylhex-1-en-4-yn-3-one)
InChI=1S/C12H10O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-10H,1H3/b10-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H10O
Average Mass170.2110 Da
Monoisotopic Mass170.07316 Da
IUPAC Name(1Z)-1-phenylhex-1-en-4-yn-3-one
Traditional Name(1Z)-1-phenylhex-1-en-4-yn-3-one
CAS Registry NumberNot Available
SMILES
CC#CC(=O)\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-10H,1H3/b10-9-
InChI KeyGNWGSNAZSBIJDY-KTKRTIGZSA-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 cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCinnamic acids and derivatives  
Sub ClassNot Available
Direct ParentCinnamic acids and derivatives  
Alternative Parents
Substituents
  • Cinnamic acid or derivatives
    • 

  • Styrene
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.71ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.25 m³·mol⁻¹ChemAxon
Polarizability19.58 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 IDC00049128  
Chemspider ID8901168  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkC12H10O  
METLIN IDNot Available
PubChem Compound10725835  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Priyanka U, Lens PNL: Light driven Aspergillus niger-ZnS nanobiohybrids for degradation of methyl orange. Chemosphere. 2022 Jul;298:134162. doi: 10.1016/j.chemosphere.2022.134162. Epub 2022 Mar 14. [PubMed:35302000  ] 
  2. Hill T, Levendis DC, Lemmerer A: Binary and ternary charge-transfer complexes using 1,3,5-tri-nitro-benzene. Acta Crystallogr E Crystallogr Commun. 2018 Jan 9;74(Pt 2):113-118. doi: 10.1107/S2056989018000245. eCollection 2018 Feb 1. [PubMed:29850035  ] 
  3. Aysina J, Maranzana A, Tonachini G, Tosi P, Ascenzi D: Growth of polyphenyls via ion-molecule reactions: an experimental and theoretical mechanistic study. J Chem Phys. 2013 May 28;138(20):204310. doi: 10.1063/1.4807486. [PubMed:23742478  ] 
  4. LOTUS database [Link]