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Showing NP-Card for 2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran (NP0326382)

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Record Information
Version2.0
Created at2022-09-12 07:52:53 UTC
Updated at2022-09-12 07:52:54 UTC
NP-MRD IDNP0326382
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran
Description2-[(2E,4S)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran 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-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran is found in Ursinia sericea. Based on a literature review very few articles have been published on 2-[(2E,4S)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)


  Mrv1652309122209522D          

 23 24  0  0  1  0            999 V2000
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   -2.0756   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 23  1  0  0  0  0
M  END
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3D MOL for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)

Download
3D SDF for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)

  Mrv1652309122209522D          

 23 24  0  0  1  0            999 V2000
    1.4795   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -2.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9084   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9286   -0.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -2.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2551   -1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -1.3468    0.0000 O   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
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 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCO[C@@H](CC1=COC=C1)\C=C(/C)CC1=CC(C)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-15(2)5-8-22-20(12-18-6-7-21-14-18)10-16(3)9-19-11-17(4)13-23-19/h6-7,10-11,13-15,20H,5,8-9,12H2,1-4H3/b16-10+/t20-/m1/s1

> <INCHI_KEY>
UHBCSVJPABVUGO-NXZBIGBUSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.29983931908282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E,4S)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran

> <JCHEM_LOGP>
5.305993759333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.495312839598496

> <JCHEM_POLAR_SURFACE_AREA>
35.510000000000005

> <JCHEM_REFRACTIVITY>
94.38620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,4S)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)
Download
PDB for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.762  -2.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.762  -4.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.095  -4.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.429  -4.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.429  -2.506   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.763  -1.736   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.924  -0.204   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.430   0.116   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.200  -1.217   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.170  -2.362   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.763  -4.816   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.096  -4.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.430  -4.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.764  -4.046   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.097  -4.816   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.764  -2.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.428  -4.816   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.094  -4.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.312  -4.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.343  -3.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.875  -3.688   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.573  -2.194   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.067  -2.514   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

Download
3D PDB for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)
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SMILES for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)
CC(C)CCO[C@@H](CC1=COC=C1)\C=C(/C)CC1=CC(C)=CO1
Download
INCHI for NP0326382 (2-[(2e,4s)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran)
InChI=1S/C20H28O3/c1-15(2)5-8-22-20(12-18-6-7-21-14-18)10-16(3)9-19-11-17(4)13-23-19/h6-7,10-11,13-15,20H,5,8-9,12H2,1-4H3/b16-10+/t20-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H28O3
Average Mass316.4410 Da
Monoisotopic Mass316.20384 Da
IUPAC Name2-[(2E,4S)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran
Traditional Name2-[(2E,4S)-5-(furan-3-yl)-2-methyl-4-(3-methylbutoxy)pent-2-en-1-yl]-4-methylfuran
CAS Registry NumberNot Available
SMILES
CC(C)CCO[C@@H](CC1=COC=C1)\C=C(/C)CC1=CC(C)=CO1
InChI Identifier
InChI=1S/C20H28O3/c1-15(2)5-8-22-20(12-18-6-7-21-14-18)10-16(3)9-19-11-17(4)13-23-19/h6-7,10-11,13-15,20H,5,8-9,12H2,1-4H3/b16-10+/t20-/m1/s1
InChI KeyUHBCSVJPABVUGO-NXZBIGBUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ursinia sericeaLOTUS 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
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP5.31ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.51 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity94.39 m³·mol⁻¹ChemAxon
Polarizability37.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163191285  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]