methyl (1R,2S,3Z,5E)-5-methoxy-2-methyl-7-oxocycloocta-3,5-diene-1-carboxylate

Details

• Internal ID: da54ca29-b88d-4c2d-8c23-3fb076905404
• Taxonomy: Organic acids and derivatives > Vinylogous esters
• IUPAC Name: methyl (1R,2S,3Z,5E)-5-methoxy-2-methyl-7-oxocycloocta-3,5-diene-1-carboxylate
• SMILES (Canonical): CC1C=CC(=CC(=O)CC1C(=O)OC)OC
• SMILES (Isomeric): C[C@H]1/C=C\C(=C/C(=O)C[C@H]1C(=O)OC)\OC
• InChI: InChI=1S/C12H16O4/c1-8-4-5-10(15-2)6-9(13)7-11(8)12(14)16-3/h4-6,8,11H,7H2,1-3H3/b5-4-,10-6+/t8-,11+/m0/s1
• InChI Key: JJFGPKSBGIFXSO-KNJNZIGSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.20

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	95.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.75%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.08%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.53%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.80%	91.19%
CHEMBL4208	P20618	Proteasome component C5	81.91%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.32%	97.25%
CHEMBL2535	P11166	Glucose transporter	80.94%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.32%	94.33%

Plants that contains it

• Erigeron philadelphicus

Cross-Links

• PubChem: 10944093
• LOTUS: LTS0066370
• wikiData: Q105129620