3,7-Dimethoxy-2-methyl-1,4-benzoxazine-4-carbaldehyde

Details

• Internal ID: 61c5fe06-79ff-490a-aa91-9059ab7073f7
• Taxonomy: Organoheterocyclic compounds > Benzoxazines
• IUPAC Name: 3,7-dimethoxy-2-methyl-1,4-benzoxazine-4-carbaldehyde
• SMILES (Canonical): CC1=C(N(C2=C(O1)C=C(C=C2)OC)C=O)OC
• SMILES (Isomeric): CC1=C(N(C2=C(O1)C=C(C=C2)OC)C=O)OC
• InChI: InChI=1S/C12H13NO4/c1-8-12(16-3)13(7-14)10-5-4-9(15-2)6-11(10)17-8/h4-7H,1-3H3
• InChI Key: PTTIXXJFMSKCPB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃NO₄
• Molecular Weight: 235.24 g/mol
• Exact Mass: 235.08445790 g/mol
• Topological Polar Surface Area (TPSA): 48.00 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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.21%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.57%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.71%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.04%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.52%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.46%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.89%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.38%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.55%	94.80%

Plants that contains it

• Capparis sikkimensis

Cross-Links

• PubChem: 44310862
• LOTUS: LTS0088623
• wikiData: Q105214876