Np mrd loader

Showing NP-Card for (1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene (NP0328360)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-12 11:45:47 UTC
Updated at2022-09-12 11:45:47 UTC
NP-MRD IDNP0328360
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene
DescriptionPregeijerene B belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. (1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene is found in Juniperus chinensis. (1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene was first documented in 2003 (PMID: 12657304). Based on a literature review very few articles have been published on Pregeijerene B.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)


  Mrv1652309122213452D          

 12 12  0  0  0  0            999 V2000
    1.2324    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  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  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.7781    0.2368   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    0.0628    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    1.1413    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.6516    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    0.6697    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    0.6040    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.8211    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725   -0.5990   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -1.9377   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738   -1.7075   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -1.7092    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9844   -1.4252    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.0953    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -0.4369   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    1.2633   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    2.1117    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.8542    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    2.6566    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    0.4192   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637    0.0196    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3953    2.6842    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537    1.8005    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    1.7978   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.6326   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -2.7004    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -2.3112   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -1.5498   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -1.9767    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -2.0451   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.6681    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
M  END
Download

3D SDF for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)


  Mrv1652309122213452D          

 12 12  0  0  0  0            999 V2000
    1.2324    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022   -0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  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  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C/C\C=C\C\C(C)=C\CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8+

> <INCHI_KEY>
HJFJPKDXNZHKGG-LFVGHESCSA-N

> <FORMULA>
C12H18

> <MOLECULAR_WEIGHT>
162.276

> <EXACT_MASS>
162.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.694694372630046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene

> <JCHEM_LOGP>
3.8466442233333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
57.9238

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)

Download
PDB for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)
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       2.300   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.335   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.810   2.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.687   1.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.652  -0.053   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.177  -0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.724   0.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.244  -1.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.791  -1.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.825   0.328   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.051   1.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.882   2.819   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    2                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)
Download
SMILES for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)
C\C1=C/C\C=C\C\C(C)=C\CC1
Download
INCHI for NP0328360 ((1e,4e,7e)-1,7-dimethylcyclodeca-1,4,7-triene)
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8+
Download
View in JSmol
Synonyms
ValueSource
(e,e,e)-1,7-Dimethylcyclodeca-1,4,7-trieneMeSH
Chemical FormulaC12H18
Average Mass162.2760 Da
Monoisotopic Mass162.14085 Da
IUPAC Name(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene
Traditional Name(1E,4E,7E)-1,7-dimethylcyclodeca-1,4,7-triene
CAS Registry NumberNot Available
SMILES
C\C1=C/C\C=C\C\C(C)=C\CC1
InChI Identifier
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,8-9H,5-7,10H2,1-2H3/b4-3+,11-9+,12-8+
InChI KeyHJFJPKDXNZHKGG-LFVGHESCSA-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
Juniperus chinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassBranched unsaturated hydrocarbons  
Direct ParentBranched unsaturated hydrocarbons  
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Olefin
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
logP3.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity57.92 m³·mol⁻¹ChemAxon
Polarizability19.69 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 IDC00053701  
Chemspider ID4478717  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320698  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cool LG, Adams RP: A pregeijerene isomer from Juniperus erectopatens foliage. Phytochemistry. 2003 May;63(1):105-8. doi: 10.1016/s0031-9422(02)00752-5. [PubMed:12657304  ] 
  2. LOTUS database [Link]