methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate

Details

• Internal ID: dd1831a7-8f6c-403d-b54e-d6cc5abe0e8d
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: methyl (1R,3R,7R,8S,9S)-9-methyl-2,4,10-trioxatricyclo[5.3.1.03,8]undec-5-ene-6-carboxylate
• SMILES (Canonical): CC1C2C3CC(O1)OC2OC=C3C(=O)OC
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H]3C[C@H](O1)O[C@H]2OC=C3C(=O)OC
• InChI: InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6-,8+,9+,11+/m0/s1
• InChI Key: QGBCGMGBGAHJIT-IXERTSGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 0.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.09%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.26%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.84%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.88%	94.73%

Plants that contains it

• Sarracenia flava

Cross-Links

• PubChem: 162850435
• LOTUS: LTS0216241
• wikiData: Q105219897