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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
DescriptionNot Available
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 NameNot Available
Traditional NameNot Available
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
ClassificationNot classified
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
External LinksNot Available
References
General ReferencesNot Available