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Showing NP-Card for (±)-Limonene diepoxide (NP0338704)

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Record Information
Version2.0
Created at2024-09-11 17:09:19 UTC
Updated at2024-09-11 17:09:19 UTC
NP-MRD IDNP0338704
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-Limonene diepoxide
Description It was first documented in 2014 (PMID: 24671403). Based on a literature review very few articles have been published on (±)-Limonene diepoxide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338704 ((±)-Limonene diepoxide)


  Mrv2104 05262319412D          

 12 14  0  0  0  0            999 V2000
    0.9432   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  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
  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0338704 ((±)-Limonene diepoxide)

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3D SDF for NP0338704 ((±)-Limonene diepoxide)

  Mrv2104 05262319412D          

 12 14  0  0  0  0            999 V2000
    0.9432   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -0.5315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  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
  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CO1)C1CCC2(C)OC2C1

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
RBHIUNHSNSQJNG-UHFFFAOYNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.924989222123635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

> <JCHEM_LOGP>
1.3883096049999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.912317269692281

> <JCHEM_POLAR_SURFACE_AREA>
25.06

> <JCHEM_REFRACTIVITY>
45.256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
limonene dioxide

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0338704 ((±)-Limonene diepoxide)
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PDB for NP0338704 ((±)-Limonene diepoxide)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.761  -0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.413   0.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.933  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.933  -1.496   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.413  -2.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.761  -1.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.958  -2.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.478  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.131   0.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.131   2.244   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.478   1.506   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.478  -0.992   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   12                                             
CONECT    7    6                                                            
CONECT    8    9   11                                                       
CONECT    9    3    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    8    9                                                       
CONECT   12    1    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END

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3D PDB for NP0338704 ((±)-Limonene diepoxide)
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SMILES for NP0338704 ((±)-Limonene diepoxide)
CC1(CO1)C1CCC2(C)OC2C1
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INCHI for NP0338704 ((±)-Limonene diepoxide)
InChI=1/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O2
Average Mass168.2360 Da
Monoisotopic Mass168.11503 Da
IUPAC Name1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Traditional Namelimonene dioxide
CAS Registry NumberNot Available
SMILES
CC1(CO1)C1CCC2(C)OC2C1
InChI Identifier
InChI=1/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3
InChI KeyRBHIUNHSNSQJNG-UHFFFAOYNA-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
logP1.39ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.06 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.26 m³·mol⁻¹ChemAxon
Polarizability18.92 ųChemAxon
Number of Rings3ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ghosh P, Das MT, Thakur IS: Mammalian cell line-based bioassays for toxicological evaluation of landfill leachate treated by Pseudomonas sp. ISTDF1. Environ Sci Pollut Res Int. 2014;21(13):8084-94. doi: 10.1007/s11356-014-2802-2.  Epub 2014 Mar 27. [PubMed:24671403  ]