(3-Hydroxy-3,7,11-trimethyldodeca-1,6,10-trienyl) acetate

Details

• Internal ID: 67a7056f-b6b6-40e7-8dc9-c353f1d13734
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trienyl) acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(C)(C=COC(=O)C)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(C)(C=COC(=O)C)O)C)C
• InChI: InChI=1S/C17H28O3/c1-14(2)8-6-9-15(3)10-7-11-17(5,19)12-13-20-16(4)18/h8,10,12-13,19H,6-7,9,11H2,1-5H3
• InChI Key: NOSYAWKKLONSMZ-UHFFFAOYSA-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: 4.00

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
CHEMBL3401	O75469	Pregnane X receptor	92.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.95%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.44%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.78%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.08%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.87%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.58%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.54%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.47%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.40%	85.14%

Plants that contains it

• Allamanda cathartica
• Artemisia schmidtiana
• Geigeria plumosa

Cross-Links

• PubChem: 73746570
• LOTUS: LTS0072720
• wikiData: Q105179648