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

Details

• Internal ID: e5446366-ac77-404a-a5de-d77b40dbda60
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (5,12-dihydroxy-2,6,10-trimethyldodeca-2,6,10-trienyl) acetate
• SMILES (Canonical): CC(=CCO)CCC=C(C)C(CC=C(C)COC(=O)C)O
• SMILES (Isomeric): CC(=CCO)CCC=C(C)C(CC=C(C)COC(=O)C)O
• InChI: InChI=1S/C17H28O4/c1-13(10-11-18)6-5-7-15(3)17(20)9-8-14(2)12-21-16(4)19/h7-8,10,17-18,20H,5-6,9,11-12H2,1-4H3
• InChI Key: STABTSMVMWIOSJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.00

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
CHEMBL4040	P28482	MAP kinase ERK2	97.81%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.02%	99.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	87.57%	86.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.40%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.30%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.99%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.45%	94.33%

Plants that contains it

• Ursinia anthemoides

Cross-Links

• PubChem: 163025151
• LOTUS: LTS0161725
• wikiData: Q105260076