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Showing NP-Card for Humulene epoxide (NP0333855)

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Record Information
Version2.0
Created at2024-09-09 20:57:52 UTC
Updated at2024-09-09 20:57:52 UTC
NP-MRD IDNP0333855
Secondary Accession NumbersNone
Natural Product Identification
Common NameHumulene epoxide
DescriptionHumulene epoxide is a member of the class of compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Humulene epoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Humulene epoxide can be found in cloves and sweet basil, which makes humulene epoxide a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333855 (Humulene epoxide)


  Mrv2104 05242323302D          

 19 20  0  0  0  0            999 V2000
    6.7867   -0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    1.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    2.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0333855 (Humulene epoxide)

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3D SDF for NP0333855 (Humulene epoxide)

  Mrv2104 05242323302D          

 19 20  0  0  0  0            999 V2000
    6.7867   -0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8575    1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    1.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -1.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385    2.6821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 12  2  0  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])\C(C)(C)CC2OC2(C)CC\C([H])=C(C)/C1

> <INCHI_IDENTIFIER>
InChI=1/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-

> <INCHI_KEY>
RKQDKXOBRXTSFS-QZFXXANLNA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00892236418824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <JCHEM_LOGP>
3.9774975963333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224674113829658

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
70.30900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333855 (Humulene epoxide)
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PDB for NP0333855 (Humulene epoxide)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      12.668  -0.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.307   4.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.856   3.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.850  -1.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.934   2.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.684  -0.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.509   0.776   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.029  -1.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.886   3.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.026  -1.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.932   1.719   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.157  -0.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.431   1.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.385   3.191   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.978  -0.097   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.929   1.031   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0      12.427   2.783   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      10.214  -3.198   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      10.339   5.007   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   17    7    9                                                  
CONECT    6    8   10                                                       
CONECT    7    5   12                                                       
CONECT    8    6   18   12                                                  
CONECT    9    5   19   14                                                  
CONECT   10    6   15                                                       
CONECT   11   13   14                                                       
CONECT   12    1    7    8                                                  
CONECT   13   11   15   16                                                  
CONECT   14    2    3    9   11                                             
CONECT   15    4   10   13   16                                             
CONECT   16   13   15                                                       
CONECT   17    5                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0333855 (Humulene epoxide)
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SMILES for NP0333855 (Humulene epoxide)
[H]\C1=C([H])\C(C)(C)CC2OC2(C)CC\C([H])=C(C)/C1
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INCHI for NP0333855 (Humulene epoxide)
InChI=1/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O
Average Mass220.3560 Da
Monoisotopic Mass220.18272 Da
IUPAC Name(4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Traditional Name(4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\C(C)(C)CC2OC2(C)CC\C([H])=C(C)/C1
InChI Identifier
InChI=1/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-
InChI KeyRKQDKXOBRXTSFS-QZFXXANLNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.98ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.31 m³·mol⁻¹ChemAxon
Polarizability27.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available