[5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate

Details

• Internal ID: cef61560-b6aa-4c3f-bdb2-91d39f24aaf8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: [5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] propanoate
• InChI: InChI=1S/C20H30O5/c1-7-19(23)24-18-8-11(2)14-10-17(22)12(3)15(14)9-16(18)20(5,6)25-13(4)21/h11,14,16,18H,7-10H2,1-6H3
• InChI Key: FRKUVKGUKRMCGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.60

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	96.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.62%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.47%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.35%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.32%	90.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.03%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.72%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.68%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.26%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.79%	99.17%

Plants that contains it

• Torilis japonica

Cross-Links

• PubChem: 163013120
• LOTUS: LTS0097921
• wikiData: Q105000230