[(2E,4R,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

Details

• Internal ID: 6db6cb93-fe10-456e-ab45-4a3e2de8b82d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2E,4R,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCC(C(=CCOC(=O)C)C)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/C[C@H](/C(=C/COC(=O)C)/C)O)/C)C
• InChI: InChI=1S/C17H28O3/c1-13(2)7-6-8-14(3)9-10-17(19)15(4)11-12-20-16(5)18/h7,9,11,17,19H,6,8,10,12H2,1-5H3/b14-9+,15-11+/t17-/m1/s1
• InChI Key: HQXONOCSVSHTIU-MFHMGLRASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.20

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	95.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.41%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.39%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.63%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.45%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.05%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.79%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.11%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.44%	89.50%

Plants that contains it

• Tanacetum odessanum

Cross-Links

• PubChem: 163095512
• LOTUS: LTS0067190
• wikiData: Q105032486