[(2E,6E,8R,10E)-12-acetyloxy-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate

Details

• Internal ID: ae2da51a-6452-414e-8275-fdd938308251
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2E,6E,8R,10E)-12-acetyloxy-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate
• SMILES (Canonical): CC(=CCOC(=O)C)CCC=C(C)C(CC=C(C)COC(=O)C)O
• SMILES (Isomeric): C/C(=C\COC(=O)C)/CC/C=C(\C)/[C@@H](C/C=C(\C)/COC(=O)C)O
• InChI: InChI=1S/C19H30O5/c1-14(11-12-23-17(4)20)7-6-8-16(3)19(22)10-9-15(2)13-24-18(5)21/h8-9,11,19,22H,6-7,10,12-13H2,1-5H3/b14-11+,15-9+,16-8+/t19-/m1/s1
• InChI Key: MKBFOZIRSDHHCO-LSUZVSBASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.20932405 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.50

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	96.00%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.92%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.44%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.33%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.76%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	83.48%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.11%	89.50%

Plants that contains it

• Ursinia anthemoides

Cross-Links

• PubChem: 163022661
• LOTUS: LTS0201393
• wikiData: Q105165805