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Showing NP-Card for trans-2-Thujen-4-ol (NP0338033)

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Record Information
Version2.0
Created at2024-09-11 13:32:41 UTC
Updated at2024-09-11 13:32:42 UTC
NP-MRD IDNP0338033
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-2-Thujen-4-ol
DescriptionCis-2-Thujen-4-ol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on cis-2-Thujen-4-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338033 (trans-2-Thujen-4-ol)


  Mrv2104 05262316042D          

 11 12  0  0  0  0            999 V2000
    0.2507   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.6753    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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0338033 (trans-2-Thujen-4-ol)

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3D SDF for NP0338033 (trans-2-Thujen-4-ol)

  Mrv2104 05262316042D          

 11 12  0  0  0  0            999 V2000
    0.2507   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    1.6753    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  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C12CC1C(C)(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h4-5,7-8,11H,6H2,1-3H3

> <INCHI_KEY>
MSEVJTQZWWZGMP-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.966774368580566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-ol

> <JCHEM_LOGP>
1.6860195060000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.347746816185104

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3344955426006349

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.516999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methylbicyclo[3.1.0]hex-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338033 (trans-2-Thujen-4-ol)
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PDB for NP0338033 (trans-2-Thujen-4-ol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.468  -3.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.093  -1.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.032  -0.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.250   0.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.313   0.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.313  -1.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.563  -0.469   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.502  -2.502   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.502   2.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.938   1.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.156   3.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6    8                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   10                                             
CONECT    6    2    5    7                                                  
CONECT    7    5    6                                                       
CONECT    8    2                                                            
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0338033 (trans-2-Thujen-4-ol)
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SMILES for NP0338033 (trans-2-Thujen-4-ol)
CC(C)C12CC1C(C)(O)C=C2
Download
INCHI for NP0338033 (trans-2-Thujen-4-ol)
InChI=1/C10H16O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h4-5,7-8,11H,6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-ol
Traditional Name5-isopropyl-2-methylbicyclo[3.1.0]hex-3-en-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)C12CC1C(C)(O)C=C2
InChI Identifier
InChI=1/C10H16O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h4-5,7-8,11H,6H2,1-3H3
InChI KeyMSEVJTQZWWZGMP-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • Tertiary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP1.69ChemAxon
pKa (Strongest Acidic)18.35ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.52 m³·mol⁻¹ChemAxon
Polarizability17.97 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 IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available