(5-Acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienyl) acetate

Details

• Internal ID: fb6a2235-5f2d-4fee-b738-00c1e825ce90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienyl) acetate
• SMILES (Canonical): CC(=CCO)CCC=C(C)C(CC=C(C)COC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=CCO)CCC=C(C)C(CC=C(C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H30O5/c1-14(11-12-20)7-6-8-16(3)19(24-18(5)22)10-9-15(2)13-23-17(4)21/h8-9,11,19-20H,6-7,10,12-13H2,1-5H3
• InChI Key: PVGRNKPRGLZSSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.50

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	93.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.32%	98.95%
CHEMBL2664	P23526	Adenosylhomocysteinase	88.01%	86.67%
CHEMBL4040	P28482	MAP kinase ERK2	87.34%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	85.81%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.97%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.26%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.31%	94.00%

Plants that contains it

• Ursinia anthemoides

Cross-Links

• PubChem: 162939529
• LOTUS: LTS0059435
• wikiData: Q105215443