[(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate

Details

• Internal ID: 60a87c62-ee6c-4bda-b261-0d286661fbef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(2Z,5S,6Z,10R)-5-acetyloxy-7-(acetyloxymethyl)-10-hydroxy-3,11-dimethyldodeca-2,6,11-trienyl] acetate
• SMILES (Canonical): CC(=C)C(CCC(=CC(CC(=CCOC(=O)C)C)OC(=O)C)COC(=O)C)O
• SMILES (Isomeric): CC(=C)[C@@H](CC/C(=C/[C@H](C/C(=C\COC(=O)C)/C)OC(=O)C)/COC(=O)C)O
• InChI: InChI=1S/C21H32O7/c1-14(2)21(25)8-7-19(13-27-17(5)23)12-20(28-18(6)24)11-15(3)9-10-26-16(4)22/h9,12,20-21,25H,1,7-8,10-11,13H2,2-6H3/b15-9-,19-12-/t20-,21+/m0/s1
• InChI Key: OMBKFHNXWHDAKA-JZPUQMNRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₇
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.21480336 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 3.10

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	96.43%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.84%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.46%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	85.34%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.38%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.99%	96.00%

Plants that contains it

• Tanacetum densum

Cross-Links

• PubChem: 162947562
• LOTUS: LTS0097796
• wikiData: Q105194263