Methyl 4-(hydroxymethyl)-6-methoxy-2-methyl-3-benzoxepine-5-carboxylate

Details

• Internal ID: 5bb1b64f-fffc-488b-bf06-087d8642f65a
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: methyl 4-(hydroxymethyl)-6-methoxy-2-methyl-3-benzoxepine-5-carboxylate
• InChI: InChI=1S/C15H16O5/c1-9-7-10-5-4-6-11(18-2)13(10)14(15(17)19-3)12(8-16)20-9/h4-7,16H,8H2,1-3H3
• InChI Key: ABCODFJLXKHYHF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.60

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	94.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.51%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.01%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.77%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.58%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.08%	91.11%
CHEMBL2535	P11166	Glucose transporter	86.31%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.82%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL5028	O14672	ADAM10	81.06%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.56%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.38%	99.23%

Plants that contains it

• Asphodeline tenuior

Cross-Links

• PubChem: 14258970
• LOTUS: LTS0085019
• wikiData: Q104908528