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Showing NP-Card for 6-methyleugenol (NP0324626)

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Record Information
Version2.0
Created at2022-09-12 04:49:29 UTC
Updated at2022-09-12 04:49:29 UTC
NP-MRD IDNP0324626
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-methyleugenol
Description6-Methyleugenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 6-methyleugenol is found in Acorus calamus, Alpinia galanga, Asarum sieboldii, Eucalyptus brassiana, Laurus nobilis, Ocimum gratissimum, Ocimum tenuiflorum, Satureja montana and Tagetes lucida. Based on a literature review very few articles have been published on 6-methyleugenol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0324626 (6-methyleugenol)


  Mrv1652309122206492D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
Download

3D MOL for NP0324626 (6-methyleugenol)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.7074   -1.3579    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -0.2710   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.3737   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    0.0506   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    1.3580   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.7738   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    3.1531   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    0.8153    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    1.1125    0.7845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771   -0.5064    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -1.4426    0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -2.7846    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.8997   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -1.2826    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -2.3147   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    0.6919    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -1.3899   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    0.2936   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043    2.1274   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    3.5560    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    3.8230   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    3.2006   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    2.0280    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -3.3381    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.9018    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -3.1641    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.9562   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10 13  2  0
 13  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
  3 17  1  0
  3 18  1  0
  2 16  1  0
  1 14  1  0
  1 15  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0324626 (6-methyleugenol)


  Mrv1652309122206492D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC=C)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3

> <INCHI_KEY>
HROZLGRKFUCIJJ-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.88173452073746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-6-methyl-4-(prop-2-en-1-yl)phenol

> <JCHEM_LOGP>
3.1240013509999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.333209598553996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892183836919335

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.830600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-methyleugenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0324626 (6-methyleugenol)

Download
PDB for NP0324626 (6-methyleugenol)
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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    4                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

Download
3D PDB for NP0324626 (6-methyleugenol)
Download
SMILES for NP0324626 (6-methyleugenol)
COC1=CC(CC=C)=CC(C)=C1O
Download
INCHI for NP0324626 (6-methyleugenol)
InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3
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View in JSmol
Synonyms
ValueSource
2-Hydroxy-3-methyl-5-allylanisoleChEBI
2-Methoxy-4-allyl-6-methylphenolChEBI
2-Methoxy-6-methyl-4-(2-propen-1-yl)-phenolChEBI
4-Allyl-2-methoxy-6-methyl-phenolChEBI
4-Allyl-2-methoxy-6-methylphenolChEBI
4-Allyl-6-methylguaiacolChEBI
5-Allyl-2-hydroxy-3-methylanisoleChEBI
6-Methyl-eugenolChEBI
O-Methoxy-O-methyl-p-allylphenolChEBI
Chemical FormulaC11H14O2
Average Mass178.2310 Da
Monoisotopic Mass178.09938 Da
IUPAC Name2-methoxy-6-methyl-4-(prop-2-en-1-yl)phenol
Traditional Name6-methyleugenol
CAS Registry NumberNot Available
SMILES
COC1=CC(CC=C)=CC(C)=C1O
InChI Identifier
InChI=1S/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3
InChI KeyHROZLGRKFUCIJJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acorus calamusLOTUS Database
Alpinia galangaLOTUS Database
Asarum sieboldiiLOTUS Database
Eucalyptus brassianaLOTUS Database
Laurus nobilisLOTUS Database
Ocimum gratissimumLOTUS Database
Ocimum tenuiflorumLOTUS Database
Satureja montanaLOTUS Database
Tagetes lucidaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • O-cresol
    • 

  • Anisole
    • 

  • Toluene
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.12ChemAxon
pKa (Strongest Acidic)10.33ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.83 m³·mol⁻¹ChemAxon
Polarizability19.88 ųChemAxon
Number of Rings1ChemAxon
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 ID21781913  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethyl eugenol  
METLIN IDNot Available
PubChem Compound45266909  
PDB IDNot Available
ChEBI ID59060  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]