Acantholide E

Details

• Internal ID: 6516e06e-480d-4fb0-80be-d4516a706db3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[(3E,7E)-10-[(1S,5R)-1-acetyl-5-hydroxy-2,2-dimethylcyclopentyl]-4,8-dimethyldeca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
• InChI: InChI=1S/C25H38O5/c1-17(10-7-11-20-16-22(28)30-23(20)29)8-6-9-18(2)12-15-25(19(3)26)21(27)13-14-24(25,4)5/h9-10,16,21,23,27,29H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t21-,23?,25-/m1/s1
• InChI Key: BDWHNXBIFYPWRV-QSHAYMRXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₅
• Molecular Weight: 418.60 g/mol
• Exact Mass: 418.27192431 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.70

Synonyms

• CHEMBL520154

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.08%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.96%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.20%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.61%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.36%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.77%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.41%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.87%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	80.52%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11327560
• LOTUS: LTS0067293
• wikiData: Q104924788