cis-Thujenol

Details

• Internal ID: 4465c9b7-2552-417d-ae37-24fc8cfa2b78
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,2S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol
• SMILES (Canonical): CC1=CC(C2(C1C2)C(C)C)O
• SMILES (Isomeric): CC1=C[C@@H]([C@@]2([C@H]1C2)C(C)C)O
• InChI: InChI=1S/C10H16O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8-9,11H,5H2,1-3H3/t8-,9-,10+/m0/s1
• InChI Key: OJTQGSSVGDYALN-LPEHRKFASA-N
• Popularity: 0 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: 1.60

Synonyms

• OJTQGSSVGDYALN-LPEHRKFASA-N

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	95.17%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.03%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.05%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.64%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.36%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.06%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.35%	95.89%

Plants that contains it

• Angelica archangelica
• Cinnamomum camphora

Cross-Links

• PubChem: 91746682
• LOTUS: LTS0188183
• wikiData: Q104375759