(4R)-3-methylidene-4-[(E)-3-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]but-2-enyl]oxolan-2-one

Details

• Internal ID: c39fc2e4-4a87-438a-9311-fac689736b86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4R)-3-methylidene-4-[(E)-3-methyl-4-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]but-2-enyl]oxolan-2-one
• InChI: InChI=1S/C15H20O4/c1-9(6-13-7-10(2)14(16)19-13)4-5-12-8-18-15(17)11(12)3/h4,10,12-13H,3,5-8H2,1-2H3/b9-4+/t10-,12+,13-/m1/s1
• InChI Key: KFKSQOIZZRZEFC-QEDQDBDKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.00

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	92.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.00%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.96%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.55%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.28%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.57%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.19%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.64%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.14%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.34%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.24%	89.34%

Plants that contains it

• Anthemis pseudocotula

Cross-Links

• PubChem: 38356536
• LOTUS: LTS0101404
• wikiData: Q105140438