(8,12-Dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate

Details

• Internal ID: 6bcf183d-d67d-4f80-8869-10e30ed8a523
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (8,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl) acetate
• SMILES (Canonical): CC(=CCOC(=O)C)CCC=C(C)C(CC=C(C)CO)O
• SMILES (Isomeric): CC(=CCOC(=O)C)CCC=C(C)C(CC=C(C)CO)O
• InChI: InChI=1S/C17H28O4/c1-13(10-11-21-16(4)19)6-5-7-15(3)17(20)9-8-14(2)12-18/h7-8,10,17-18,20H,5-6,9,11-12H2,1-4H3
• InChI Key: SWPAEWHRBNFTCX-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.17%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.92%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.38%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.29%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.49%	89.50%

Plants that contains it

• Ursinia anthemoides

Cross-Links

• PubChem: 163001077
• LOTUS: LTS0070023
• wikiData: Q105262784