Structure Database (LMSD)
Common Name
(-)-Thujopsene
Systematic Name
Synonyms
3D model of (-)-Thujopsene
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
Biological Context
Thujopsene is a sesquiterpene that has been found in T. dolabrata and has diverse biological activities.1,2,3,4,5 It inhibits the Na+/K+-ATPase (IC50 = 25.9 µg/ml) and cytochrome P450 (CYP) isoform CYP2B6 (Ki = 0.8 µM).1,2 Thujopsene is active against Gram-positive and Gram-negative bacteria, including S. aureus, M. luteus, and S. typhimurium (MICs = 25-50 µg/ml).1 It inhibits antigen-induced β-hexosaminidase release from IgE-sensitized RBL-2H3 mast cells (IC50 = 25.1 µM) and is cytotoxic to A549 non-small cell lung cancer (NSCLC) cells with an LC50 value of 35.27 µg/ml.3,4 Thujopsene induces mortality in the mites D. farniae and T. putrescentiae (LC50s = 9.82 and 10.92 µg/cm2, respectively).5
This information has been provided by Cayman Chemical
References
References
String Representations
InChiKey (Click to copy)
WXQGPFZDVCRBME-QEJZJMRPSA-N
InChi (Click to copy)
InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
SMILES (Click to copy)
C1C[C@@]2(C)CC=C(C)[C@@H]3C[C@]23C(C)(C)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
15
Rings
3
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
228.34
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
0
logP
4.56
Molar Refractivity
64.65
Admin
Created at
-
Updated at
14th Mar 2025