[10-(Hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylprop-2-enoate

Details

• Internal ID: feffb37b-400c-4ac5-ab4f-05036c52077b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylprop-2-enoate
• SMILES (Canonical): CC(=C)C(=O)OCC1=CCC2C(CC(=CCC1)CO)OC(=O)C2=C
• SMILES (Isomeric): CC(=C)C(=O)OCC1=CCC2C(CC(=CCC1)CO)OC(=O)C2=C
• InChI: InChI=1S/C19H24O5/c1-12(2)18(21)23-11-14-5-4-6-15(10-20)9-17-16(8-7-14)13(3)19(22)24-17/h6-7,16-17,20H,1,3-5,8-11H2,2H3
• InChI Key: JLXDFAXJYYJYLO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.00

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	97.14%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.19%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.42%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.10%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.78%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.66%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.04%	89.00%

Plants that contains it

• Mikania cordifolia

Cross-Links

• PubChem: 75012051
• LOTUS: LTS0124763
• wikiData: Q105131174