4,15-Isoatriplicolide methylacrylate

Details

• Internal ID: 87494f16-8e2b-4d0a-8be4-712258651d6d
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: [(4R,8S,9R,11R)-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
• SMILES (Canonical): CC(=C)C(=O)OC1CC2(C(=O)C=C(O2)C(=C)CC3C1C(=C)C(=O)O3)C
• SMILES (Isomeric): CC(=C)C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)C(=C)C[C@@H]3[C@@H]1C(=C)C(=O)O3)C
• InChI: InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h7,13-14,16H,1,3-4,6,8H2,2,5H3/t13-,14-,16+,19-/m1/s1
• InChI Key: FDLLEBFMOIHMNM-GTACMHHNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.40

Synonyms

• 133559-38-3
• CHEMBL2380786
• (3aS,4R,6R,11aR)-6-Methyl-3,10-dimethylene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl methacrylate
• Isoatriplicolide methylacrylate
• DTXSID60904636
• BDBM50433420
• AKOS040735989

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	98.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.86%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.86%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	93.50%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.15%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.10%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.99%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%

Plants that contains it

• Helianthus angustifolius
• Helianthus tuberosus

Cross-Links

• PubChem: 73348838
• LOTUS: LTS0054102
• wikiData: Q82003521