Lignyl acetate

Details

• Internal ID: 94fd90bd-22d6-4fb3-8085-153aded68e62
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl acetate
• SMILES (Canonical): CC(=O)OCCC1=CCC2CC1C2(C)C
• SMILES (Isomeric): CC(=O)OCCC1=CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m1/s1
• InChI Key: AWNOGHRWORTNEI-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

Synonyms

• 2-Pinene-10-methyl acetate
• SCHEMBL17627701
• W-109464

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	98.59%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.61%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.82%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.88%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.90%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.68%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.71%	91.19%

Plants that contains it

• Cistus creticus

Cross-Links

• PubChem: 929337
• LOTUS: LTS0097912
• wikiData: Q104920143