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Showing NP-Card for Methallylbenzene (NP0044991)

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Record Information
Version2.0
Created at2022-03-10 18:52:22 UTC
Updated at2022-03-10 22:21:41 UTC
NP-MRD IDNP0044991
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethallylbenzene
Description3-Phenyl-2-mehtyl-prop-1-ene, also known as Methallylbenzene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety, which consists of a propene substituent bound to a phenyl group. Biochemically, Methallylbenzene is a monocyclic monoterpenoid as it is synthesized via isoprene units. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in plastids (PMID: 7640522 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Methallylbenzene is a hydrophobic, neutral molecule that is insoluble in water. It is one of more than 140 naturally occurring terpenes found in cannabis plants (PMID:6991645 ) And the combination of these terpenoids produces the skunky, fruity odor characteristic of C. Savita
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044991 (Methallylbenzene)


  Mrv1652306222023172D          

 10 10  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
   -0.7145    2.0625    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
    1.4289    0.0000    0.0000 C   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
    1.4289    0.8250    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
    0.7145    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0044991 (Methallylbenzene)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.5414    0.8778   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -0.1268   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.5685   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.8093    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.2988    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.7227    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    1.1820    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    0.6320    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -0.3831   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -0.8234   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    1.2240   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    1.3720   -1.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.2637   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -0.0004    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -1.6640    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -0.8525    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.8903    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    1.1723    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.9753    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    0.9534    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -0.8109   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.6198   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  1 11  1  0
  1 12  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0044991 (Methallylbenzene)


  Mrv1652306222023172D          

 10 10  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
   -0.7145    2.0625    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
    1.4289    0.0000    0.0000 C   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
    1.4289    0.8250    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
    0.7145    2.0625    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3

> <INCHI_KEY>
MXTNFIYGTWARIN-UHFFFAOYSA-N

> <FORMULA>
C10H12

> <MOLECULAR_WEIGHT>
132.206

> <EXACT_MASS>
132.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.843225213225944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-methylprop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.3151778206666664

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.6273

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methylprop-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0044991 (Methallylbenzene)

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PDB for NP0044991 (Methallylbenzene)
HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   10                                                       
CONECT    9    1    2    8                                                  
CONECT   10    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0044991 (Methallylbenzene)
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SMILES for NP0044991 (Methallylbenzene)
CC(=C)CC1=CC=CC=C1
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INCHI for NP0044991 (Methallylbenzene)
InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H12
Average Mass132.2060 Da
Monoisotopic Mass132.09390 Da
IUPAC Name(2-methylprop-2-en-1-yl)benzene
Traditional Name(2-methylprop-2-en-1-yl)benzene
CAS Registry Number3290-53-7
SMILES
CC(=C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChI KeyMXTNFIYGTWARIN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cannabis sativaNULL
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassPhenylpropanes  
Direct ParentPhenylpropanes  
Alternative Parents
Substituents
  • Phenylpropane
    • 

  • Aromatic hydrocarbon
    • 

  • Branched unsaturated hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.6ALOGPS
logP3.32ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.63 m³·mol⁻¹ChemAxon
Polarizability15.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0061996  
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 Compound18687  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References