Geranyl Angelate

Details

• Internal ID: 77b58948-cbfd-45d4-88b1-85f1c395c111
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=C(C)CCC=C(C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC/C=C(/C)\CCC=C(C)C
• InChI: InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10-,14-6-
• InChI Key: OGHBUHJLMHQMHS-FKVVRQRCSA-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: 4.70

Synonyms

• OGHBUHJLMHQMHS-FKVVRQRCSA-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	92.80%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.70%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.25%	91.24%
CHEMBL3401	O75469	Pregnane X receptor	84.15%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	83.82%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.78%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.69%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.55%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.69%	96.95%
CHEMBL2581	P07339	Cathepsin D	80.04%	98.95%

Plants that contains it

• Bellis perennis

Cross-Links

• PubChem: 38988903
• LOTUS: LTS0093739
• wikiData: Q105191609