(2R)-2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one

Details

• Internal ID: 8778a945-0e1e-4d57-99e4-aa916af052b9
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Benzoxazinones
• IUPAC Name: (2R)-2-hydroxy-7-methoxy-4H-1,4-benzoxazin-3-one
• SMILES (Canonical): COC1=CC2=C(C=C1)NC(=O)C(O2)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)NC(=O)[C@@H](O2)O
• InChI: InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11)/t9-/m1/s1
• InChI Key: NDEPTLCFICMYLH-SECBINFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉NO₄
• Molecular Weight: 195.17 g/mol
• Exact Mass: 195.05315777 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 0.30

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	97.60%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.57%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.08%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.20%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.53%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.99%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.15%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 92287040
• LOTUS: LTS0098152
• wikiData: Q105177505