Bornyl angelate

Details

• Internal ID: c72ac0ac-3507-4042-9c94-0ea599e16c4c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2CCC1(C2(C)C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C
• InChI: InChI=1S/C15H24O2/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4/h6,11-12H,7-9H2,1-5H3/b10-6-/t11-,12+,15+/m0/s1
• InChI Key: ZUVAGNOBOHVXJJ-BZWVZTCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30

Synonyms

• ZUVAGNOBOHVXJJ-BZWVZTCCSA-N
• Q67879742

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	96.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.09%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.16%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	87.87%	91.19%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.40%	95.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.81%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.89%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.41%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.27%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.01%	100.00%

Plants that contains it

• Ammodaucus leucotrichus
• Teucrium leucocladum

Cross-Links

• PubChem: 6428437
• LOTUS: LTS0088308
• wikiData: Q67879742