[(4R,4aR,5R)-5-hydroxy-3,4a,5-trimethyl-4,6,7,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 8925e0ea-e5a3-431c-b5f4-6cf2bf5df3f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: [(4R,4aR,5R)-5-hydroxy-3,4a,5-trimethyl-4,6,7,9-tetrahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-14-8-7-9-19(4,22)20(14,17)5/h6,8,11,17,22H,7,9-10H2,1-5H3/b12-6+/t17-,19-,20-/m1/s1
• InChI Key: XYBAYFQGNADPLS-KPLVMYDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.30

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	96.64%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.77%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.97%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.88%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.72%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.50%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.27%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.94%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.41%	100.00%

Plants that contains it

• Senecio elegans

Cross-Links

• PubChem: 162967161
• LOTUS: LTS0052690
• wikiData: Q105344418