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Showing NP-Card for 1,4-Epidioxy-p-mentha-2,8-diene (NP0048624)

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Record Information
Version2.0
Created at2022-03-17 20:59:26 UTC
Updated at2022-03-17 20:59:26 UTC
NP-MRD IDNP0048624
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,4-Epidioxy-p-mentha-2,8-diene
Description1,4-Epidioxy-p-mentha-2,8-diene belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. 1,4-Epidioxy-p-mentha-2,8-diene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 1,4-Epidioxy-p-mentha-2,8-diene has been detected, but not quantified in, herbs and spices and parsley. This could make 1,4-epidioxy-p-mentha-2,8-diene a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)


  Mrv0541 02241219272D          

 12 13  0  0  0  0            999 V2000
    0.3001    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  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
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)

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3D SDF for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)

  Mrv0541 02241219272D          

 12 13  0  0  0  0            999 V2000
    0.3001    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    0.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  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
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C12CCC(C)(OO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3

> <INCHI_KEY>
RWPXEQVVWFZXTC-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.25910776480203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.3686978449999994

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.895058336936813

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
47.29730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)
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PDB for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.560   1.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.640   0.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.880  -0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.560  -1.401   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.921  -0.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.921   0.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.522   1.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.961   1.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.401  -0.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.522  -1.561   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.159   0.360   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.960  -0.440   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   12                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)
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SMILES for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)
CC(=C)C12CCC(C)(OO1)C=C2
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INCHI for NP0048624 (1,4-Epidioxy-p-mentha-2,8-diene)
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3
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Synonyms
ValueSource
1-Methyl-4-(1-methylethenyl)-2,3-dioxabicyclo[2.2.2]oct-5-eneHMDB
Chemical FormulaC10H14O2
Average Mass166.2170 Da
Monoisotopic Mass166.09938 Da
IUPAC Name1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
Traditional Name1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
CAS Registry Number120749-17-9
SMILES
CC(=C)C12CCC(C)(OO1)C=C2
InChI Identifier
InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3
InChI KeyRWPXEQVVWFZXTC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Petroselinum crispumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDioxanes  
Sub Class1,2-dioxanes  
Direct Parent1,2-dioxanes  
Alternative Parents
Substituents
  • Ortho-dioxane
    • 

  • Dialkyl peroxide
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.79ALOGPS
logP2.37ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.3 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036878  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015836  
KNApSAcK IDC00010819  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14414153  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available