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Showing NP-Card for 1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane (NP0314769)

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Record Information
Version2.0
Created at2022-09-11 13:02:49 UTC
Updated at2022-09-11 13:02:49 UTC
NP-MRD IDNP0314769
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane
DescriptionCyclofenchene belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. 1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane is found in Chrysanthemum indicum, Citrus aurantium and Helichrysum italicum. Cyclofenchene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)


  Mrv1533004181500042D          

 10 12  0  0  0  0            999 V2000
    1.0607   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
Download

3D MOL for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)

     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.4810    1.4865    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    0.1742   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.3599   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -0.7818    0.9770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0709   -1.8735    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.9575   -0.8372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1867    0.3377   -0.9242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3312    0.1832   -0.0184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5894    0.9254   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.1098    1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    1.2820    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    2.1343   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.0067    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.7009   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483   -1.1332   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    0.4890   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.1055    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752   -2.4563    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -2.4354   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -1.3939   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499    0.9666   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    0.3360   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    1.8394   -0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.2713    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.7736    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -0.8981    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
  8 10  1  0
 10  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  2  1  1  0
  2  3  1  0
  6  8  1  0
  7  8  1  0
  2  4  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
  4 17  1  1
  5 18  1  0
  5 19  1  0
  6 20  1  6
  7 21  1  6
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
M  END
Download

3D SDF for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)


  Mrv1533004181500042D          

 10 12  0  0  0  0            999 V2000
    1.0607   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC3CC1C2C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-9(2)6-4-7-8(9)10(7,3)5-6/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
NZXWDTCLMXDSHY-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.120355412046095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.4414439113333337

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)

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PDB for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)
HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       1.980  -0.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.575  -0.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.063  -1.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.305   0.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.654   2.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.946   1.858   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.941   0.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.831   1.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.137   0.199   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.103   1.653   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   24    0
END

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3D PDB for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)
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SMILES for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)
CC12CC3CC1C2C3(C)C
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INCHI for NP0314769 (1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane)
InChI=1S/C10H16/c1-9(2)6-4-7-8(9)10(7,3)5-6/h6-8H,4-5H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane
Traditional Name1,3,3-trimethyltricyclo[2.2.1.0²,⁶]heptane
CAS Registry NumberNot Available
SMILES
CC12CC3CC1C2C3(C)C
InChI Identifier
InChI=1S/C10H16/c1-9(2)6-4-7-8(9)10(7,3)5-6/h6-8H,4-5H2,1-3H3
InChI KeyNZXWDTCLMXDSHY-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
Chrysanthemum indicumLOTUS Database
Citrus aurantiumLOTUS Database
Helichrysum italicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonoterpenoids  
Alternative Parents
Substituents
  • Norbornane monoterpenoid
    • 

  • Monoterpenoid
    • 

  • Polycyclic hydrocarbon
    • 

  • Saturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP2.72ALOGPS
logP2.44ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.89 m³·mol⁻¹ChemAxon
Polarizability17.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound79022  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]