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Showing NP-Card for (2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan (NP0258416)

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Record Information
Version1.0
Created at2022-09-07 23:51:37 UTC
Updated at2022-09-07 23:51:38 UTC
NP-MRD IDNP0258416
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan
Description (2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan is found in Centaurea pullata.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)


  Mrv1652309082201512D          

 14 14  0  0  0  0            999 V2000
    4.1401    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0018    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    2.7643    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
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -6.4301    0.7514    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626   -0.1162    0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    0.3494    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -0.5364    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.1008   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.9898   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.6033   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.2960   -1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    0.0563   -1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1177   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -0.1435    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.0069    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    0.3893    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    0.4421   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246    1.8067    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4163    0.4134    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263   -1.1552    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    1.4070    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -1.5823    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.9282   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -2.0334   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.2711   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4248    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253   -0.1049    2.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.4381    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -0.2911    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  2  0
 10 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  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
  6 21  1  0
  9 22  1  0
 13 25  1  0
 13 26  1  0
 12 24  1  0
 11 23  1  0
M  END
Download

3D SDF for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)


  Mrv1652309082201512D          

 14 14  0  0  0  0            999 V2000
    4.1401    6.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    5.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.0018    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    2.7643    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
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=C\C=C\C=C\C#C\C=C1\OCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-6,9-11H,1,12H2/b4-3+,6-5+,13-10+

> <INCHI_KEY>
JGGMPSKMQXPBTK-GRLSNMFPSA-N

> <FORMULA>
C13H12O

> <MOLECULAR_WEIGHT>
184.238

> <EXACT_MASS>
184.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.753261098746897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(4E,6E)-nona-4,6,8-trien-2-yn-1-ylidene]-2,5-dihydrofuran

> <JCHEM_LOGP>
2.755937001666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.843759311020422

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
65.64400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(4E,6E)-nona-4,6,8-trien-2-yn-1-ylidene]-5H-furan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)

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PDB for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.728  12.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.728  10.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.395   9.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.395   8.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.061   7.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.727   5.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)
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SMILES for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)
C=C\C=C\C=C\C#C\C=C1\OCC=C1
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INCHI for NP0258416 ((2e)-2-[(4e,6e)-nona-4,6,8-trien-2-yn-1-ylidene]-5h-furan)
InChI=1S/C13H12O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-6,9-11H,1,12H2/b4-3+,6-5+,13-10+
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H12O
Average Mass184.2380 Da
Monoisotopic Mass184.08882 Da
IUPAC Name(2E)-2-[(4E,6E)-nona-4,6,8-trien-2-yn-1-ylidene]-2,5-dihydrofuran
Traditional Name(2E)-2-[(4E,6E)-nona-4,6,8-trien-2-yn-1-ylidene]-5H-furan
CAS Registry NumberNot Available
SMILES
C=C\C=C\C=C\C#C\C=C1\OCC=C1
InChI Identifier
InChI=1S/C13H12O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-6,9-11H,1,12H2/b4-3+,6-5+,13-10+
InChI KeyJGGMPSKMQXPBTK-GRLSNMFPSA-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
Centaurea pullataLOTUS Database
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
logP2.76ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity65.64 m³·mol⁻¹ChemAxon
Polarizability21.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]