methyl 3,4a-dimethyl-6-(2-methylprop-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylate

Details

• Internal ID: eb63e443-78ec-47c6-8169-1e2ebaf5ff6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: methyl 3,4a-dimethyl-6-(2-methylprop-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylate
• InChI: InChI=1S/C20H26O5/c1-11(2)18(21)25-15-7-6-13-8-16-14(12(3)10-24-16)9-20(13,4)17(15)19(22)23-5/h10,13,15,17H,1,6-9H2,2-5H3
• InChI Key: JPADKMRYWFMXNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 3.90

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	98.48%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.71%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.76%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.57%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.16%	99.23%

Plants that contains it

• Othonna coronopifolia

Cross-Links

• PubChem: 163083665
• LOTUS: LTS0203495
• wikiData: Q105132613