5-(Hydroxymethyl)-3-[40-[5-(hydroxymethyl)-2-oxooxolan-3-yl]tetraconta-11,19,21,29-tetraynyl]oxolan-2-one

Details

• Internal ID: 62858dea-32b2-485c-969f-6b4e55647218
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-(hydroxymethyl)-3-[40-[5-(hydroxymethyl)-2-oxooxolan-3-yl]tetraconta-11,19,21,29-tetraynyl]oxolan-2-one
• InChI: InChI=1S/C50H78O6/c51-43-47-41-45(49(53)55-47)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46-42-48(44-52)56-50(46)54/h45-48,51-52H,5-16,21-44H2
• InChI Key: YYKVQULWUSNTEF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₈O₆
• Molecular Weight: 775.10 g/mol
• Exact Mass: 774.57984020 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 16.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.23%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.23%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	85.04%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.76%	94.45%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.35%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.89%	99.17%

Plants that contains it

• Miliusa horsfieldii

Cross-Links

• PubChem: 163190435
• LOTUS: LTS0234624
• wikiData: Q105368705