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Showing NP-Card for Epoxyanethole (NP0336871)

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Record Information
Version2.0
Created at2024-09-11 08:13:25 UTC
Updated at2024-09-11 08:13:25 UTC
NP-MRD IDNP0336871
Secondary Accession NumbersNone
Natural Product Identification
Common NameEpoxyanethole
Description Based on a literature review very few articles have been published on Epoxyanethole.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336871 (Epoxyanethole)


  Mrv2104 05262310452D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for NP0336871 (Epoxyanethole)

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3D SDF for NP0336871 (Epoxyanethole)

  Mrv2104 05262310452D          

 12 13  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1OC1C

> <INCHI_IDENTIFIER>
InChI=1/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3

> <INCHI_KEY>
YUWWNQUBHDXKMT-UHFFFAOYNA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.11843639712268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-3-methyloxirane

> <JCHEM_LOGP>
1.9961684379999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.13549369535711

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
46.20830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
trans-anethole oxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336871 (Epoxyanethole)
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PDB for NP0336871 (Epoxyanethole)
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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.437  10.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   5.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   7.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437   7.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104   8.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104   3.644   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.104   9.804   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.874   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1   10   12                                                  
CONECT    8    3    4   10                                                  
CONECT    9    5    6   11                                                  
CONECT   10    7    8   12                                                  
CONECT   11    2    9                                                       
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0336871 (Epoxyanethole)
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SMILES for NP0336871 (Epoxyanethole)
COC1=CC=C(C=C1)C1OC1C
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INCHI for NP0336871 (Epoxyanethole)
InChI=1/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12O2
Average Mass164.2040 Da
Monoisotopic Mass164.08373 Da
IUPAC Name2-(4-methoxyphenyl)-3-methyloxirane
Traditional Nametrans-anethole oxide
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)C1OC1C
InChI Identifier
InChI=1/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3
InChI KeyYUWWNQUBHDXKMT-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
logP2ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.21 m³·mol⁻¹ChemAxon
Polarizability18.12 ųChemAxon
Number of Rings2ChemAxon
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 ReferencesNot Available