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Showing NP-Card for thujane (NP0168485)

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Record Information
Version2.0
Created at2022-09-03 04:18:19 UTC
Updated at2022-09-03 04:18:19 UTC
NP-MRD IDNP0168485
Secondary Accession NumbersNone
Natural Product Identification
Common Namethujane
DescriptionThujane, also known as dihydrosabinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, thujane is considered to be an isoprenoid lipid molecule. thujane is found in Haplopappus foliosus and Mesosphaerum suaveolens. Thujane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0168485 (thujane)


  Mrv1533004241513372D          

 10 11  0  0  0  0            999 V2000
    0.3019    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.0612    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
Download

3D MOL for NP0168485 (thujane)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.2142    1.2245   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.0207    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.2086   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.0213    0.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3258   -1.3236    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.2593    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.1665    0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7710    0.5696   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    0.9068    0.2007 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1209    1.1218    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    1.4038   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.0657   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454    2.0505    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903    0.0080    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.1515    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -1.3459   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523   -1.0339   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -1.3299    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.2135    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -1.9823    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.4536   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    0.3529    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.5832   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533    0.5330   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.1816   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    1.6267   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.8765    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    2.0361    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  9  4  1  0
  5  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
 10 27  1  0
 10 28  1  0
  9 26  1  6
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
  6 20  1  0
  6 21  1  0
  5 18  1  0
  5 19  1  0
M  END
Download

3D SDF for NP0168485 (thujane)


  Mrv1533004241513372D          

 10 11  0  0  0  0            999 V2000
    0.3019    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -0.0612    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C12CC1C(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
GCTNBVHDRFKLLK-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.254

> <EXACT_MASS>
138.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.829806789437534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.207240927666667

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.872299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thujane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0168485 (thujane)

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PDB for NP0168485 (thujane)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.563   2.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.095   2.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.000   3.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.721   0.656   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.186   1.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.091  -0.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.186  -1.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.662  -2.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.721  -0.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.388  -0.114   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9   10                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4   10                                                  
CONECT   10    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0168485 (thujane)
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SMILES for NP0168485 (thujane)
CC(C)C12CC1C(C)CC2
Download
INCHI for NP0168485 (thujane)
InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3
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View in JSmol
Synonyms
ValueSource
1-Isopropyl-4-methylbicyclo[3.1.0]hexaneChEBI
4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hexaneChEBI
DihydrosabineneChEBI
Chemical FormulaC10H18
Average Mass138.2540 Da
Monoisotopic Mass138.14085 Da
IUPAC Name4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexane
Traditional Namethujane
CAS Registry NumberNot Available
SMILES
CC(C)C12CC1C(C)CC2
InChI Identifier
InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3
InChI KeyGCTNBVHDRFKLLK-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
Haplopappus foliosusLOTUS Database
Hyptis suaveolensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
    • 

  • Thujane monoterpenoid
    • 

  • Polycyclic hydrocarbon
    • 

  • Saturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.63ALOGPS
logP3.21ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability17.83 ųChemAxon
Number of Rings2ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI ID35709  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]