(10-Hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl) acetate

Details

• Internal ID: 702c80d8-16de-42ea-b3b4-7352cf4c449a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl) acetate
• SMILES (Canonical): CC(=CC(CC(=CC(=O)CC(C)(C=C)O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=CC(CC(=CC(=O)CC(C)(C=C)O)C)OC(=O)C)C
• InChI: InChI=1S/C17H26O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,16,20H,1,10-11H2,2-6H3
• InChI Key: IPTYHUPNHDORPF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80

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
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.18%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.94%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.89%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.89%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.75%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.84%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	80.40%	91.19%

Plants that contains it

• Baccharoides anthelmintica
• Digitalis purpurea
• Santolina oblongifolia
• Zea mays

Cross-Links

• PubChem: 162896611
• LOTUS: LTS0211208
• wikiData: Q105165223