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Showing NP-Card for 2-octylfuran (NP0197408)

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Record Information
Version2.0
Created at2022-09-04 15:39:57 UTC
Updated at2022-09-04 15:39:57 UTC
NP-MRD IDNP0197408
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-octylfuran
Description2-Octylfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Octylfuran is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-octylfuran is found in Polygala senega. 2-octylfuran was first documented in 2018 (PMID: 29373560). Based on a literature review very few articles have been published on 2-octylfuran (PMID: 33552301).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0197408 (2-octylfuran)


  Mrv1652309042217392D          

 13 13  0  0  0  0            999 V2000
    3.5108   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  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
  9 13  1  0  0  0  0
M  END
Download

3D MOL for NP0197408 (2-octylfuran)

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -4.9392    0.2798    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.4261   -0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    0.9085   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -0.1183    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015    0.2920    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.7656    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.5293    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -0.4396   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -0.2156   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289   -0.0941    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    0.1012    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178    0.0839   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -0.1049   -1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   -0.7818    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840    0.6285    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    0.8757    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    1.1264   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -0.5535   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    1.9045   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    1.0276   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.2021    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.0844   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    1.2746    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    0.4114   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -0.9196    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -1.7380    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    0.3282    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -1.4322    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    0.4150   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.4081   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115   -0.1413    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    0.2387    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    0.2063   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
M  END
Download

3D SDF for NP0197408 (2-octylfuran)


  Mrv1652309042217392D          

 13 13  0  0  0  0            999 V2000
    3.5108   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  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
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3

> <INCHI_KEY>
RADIRWIUSSENFC-UHFFFAOYSA-N

> <FORMULA>
C12H20O

> <MOLECULAR_WEIGHT>
180.291

> <EXACT_MASS>
180.151415264

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27578593849147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-octylfuran

> <JCHEM_LOGP>
4.502987044333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8084077495330764

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
55.8511

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-octylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0197408 (2-octylfuran)

Download
PDB for NP0197408 (2-octylfuran)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.554  -8.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.221  -8.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.555  -7.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.888  -8.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.222  -7.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.556  -8.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.889  -7.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.223  -8.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.630  -7.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.660  -8.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.890  -9.917   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.384  -9.597   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   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0197408 (2-octylfuran)
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SMILES for NP0197408 (2-octylfuran)
CCCCCCCCC1=CC=CO1
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INCHI for NP0197408 (2-octylfuran)
InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3
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View in JSmol
Synonyms
ValueSource
2-N-OctylfuranChEBI
2-Octyl-furanChEBI
Chemical FormulaC12H20O
Average Mass180.2910 Da
Monoisotopic Mass180.15142 Da
IUPAC Name2-octylfuran
Traditional Name2-octylfuran
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3
InChI KeyRADIRWIUSSENFC-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
Polygala senegaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP4.5ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.85 m³·mol⁻¹ChemAxon
Polarizability23.28 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 ID70238  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77845  
PDB IDNot Available
ChEBI ID87592  
Good Scents IDrw1583411  
References
General References
  1. Chen X, Yu J, Cui H, Xia S, Zhang X, Yang B: Effect of Temperature on Flavor Compounds and Sensory Characteristics of Maillard Reaction Products Derived from Mushroom Hydrolysate. Molecules. 2018 Jan 26;23(2). pii: molecules23020247. doi: 10.3390/molecules23020247. [PubMed:29373560  ] 
  2. Younes M, Aquilina G, Castle L, Engel KH, Fowler P, Frutos Fernandez MJ, Furst P, Gundert-Remy U, Gurtler R, Husoy T, Manco M, Moldeus P, Passamonti S, Shah R, Waalkens-Berendsen I, Wolfle D, Wright M, Benigni R, Bolognesi C, Chipman K, Cordelli E, Degen G, Marzin D, Svendsen C, Carfi M, Vianello G, Mennes W: Scientific Opinion on Flavouring Group Evaluation 13 Revision 3 (FGE.13Rev3): furfuryl and furan derivatives with and without additional side-chain substituents and heteroatoms from chemical group 14. EFSA J. 2021 Feb 3;19(2):e06386. doi: 10.2903/j.efsa.2021.6386. eCollection 2021  Feb. [PubMed:33552301  ] 
  3. LOTUS database [Link]