Lachnellulone

Details

• Internal ID: af259dbe-6e66-4d11-a440-dba69ed74fd5
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (3Z,5R,6S)-3-[(5R)-5-butyloxolan-2-ylidene]-5-hydroxy-6-pentyloxane-2,4-dione
• InChI: InChI=1S/C18H28O5/c1-3-5-7-9-14-16(19)17(20)15(18(21)23-14)13-11-10-12(22-13)8-6-4-2/h12,14,16,19H,3-11H2,1-2H3/b15-13-/t12-,14+,16-/m1/s1
• InChI Key: XUXPQZIAHQAQKO-IBXNSZIFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.10

Synonyms

• NSC627481
• NSC-627481

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
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.43%	83.82%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.77%	90.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.30%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.39%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	87.80%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.02%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.91%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.02%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	81.90%	92.50%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.26%	80.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5387795
• LOTUS: LTS0220802
• wikiData: Q105342699