[(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

Details

• Internal ID: 9af6500b-6ae6-4322-9b8c-7e2da1e6437b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
• InChI: InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-
• InChI Key: VAIBGAONSFVVKI-IWIPYMOSSA-N
• Popularity: 41 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₀O₁₀
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.34039779 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 4.70

Synonyms

• 119757-73-2
• [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
• 3-Furanpropanoic acid, 2,5-dihydro-beta-hydroxy-4-methyl-2,5-dioxo-, (1R,2S,6S,7S,10S,12R,15E)-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5,14-dioxo-15,17-octadecadien-1-yl ester, (betaR)-
• CHEBI:185968
• AKOS025294152
• AKOS040745384
• 3-Furanpropanoic acid, 2,5-dihydro-beta-hydroxy-4-methyl-2,5-dioxo-, 16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5,14-dioxo-15,17-octadecadienyl ester
• HY-108542
• CS-0029112
• (1r*,2s*)-16-Ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5,14-dioxo-15,17-octadecadienyl 2,5-dihydro-beta-hydroxy-4-methyl-2,5-dioxo-3-furanpropanoic ac
• [(16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] 3-hydroxy-3-(4-methyl-2,5-dioxouran-3-yl)propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4703	P67775	Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform	62 nM	IC50	via Super-PRED
CHEMBL4438	P36873	Serine/threonine protein phosphatase PP1-gamma catalytic subunit	1.6 nM	IC50	via Super-PRED
CHEMBL1947	P10828	Thyroid hormone receptor beta-1	22.4 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.31%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.97%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.89%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.67%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	93.48%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.01%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.34%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.56%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.03%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.41%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.85%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.54%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.78%	83.10%
CHEMBL221	P23219	Cyclooxygenase-1	80.78%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6439037
• LOTUS: LTS0200769
• wikiData: Q105282744