[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate

Details

• Internal ID: fba64f72-f4b9-4ab8-bee6-8b4d8eece0e3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate
• SMILES (Canonical): CC1=CCC2C(C1C2(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@@H]([C@@H]1C2(C)C)OC(=O)C
• InChI: InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11-/m0/s1
• InChI Key: UASZOTVHPVEMQR-AXFHLTTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30

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	96.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.75%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.60%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.03%	95.56%

Plants that contains it

• Centipeda cunninghamii
• Eryngium planum
• Tanacetum parthenium

Cross-Links

• PubChem: 91753441
• LOTUS: LTS0152580
• wikiData: Q105269055