Thujenol

Details

• Internal ID: cc4a7693-3162-4e8d-9356-a3987fa3b4e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-en-2-ol
• SMILES (Canonical): CC1C=C(C2(C1C2)C(C)C)O
• SMILES (Isomeric): CC1C=C(C2(C1C2)C(C)C)O
• InChI: InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6-8,11H,5H2,1-3H3
• InChI Key: NKSYTTGINLYDDQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.23 g/mol
• Exact Mass: 152.120115130 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.41%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.24%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.52%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.20%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.55%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.99%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	81.18%	94.75%

Plants that contains it

• Artemisia capillaris

Cross-Links

• PubChem: 129649861
• LOTUS: LTS0254072
• wikiData: Q105181014