(2s)-2,4-Dihydroxy-7-Methoxy-2h-1,4-Benzoxazin-3(4h)-One

Details

• Internal ID: 54ea8842-f469-4315-997f-64ae7fdecbff
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Benzoxazinones
• IUPAC Name: (2S)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
• SMILES (Canonical): COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)N(C(=O)[C@H](O2)O)O
• InChI: InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m0/s1
• InChI Key: GDNZNIJPBQATCZ-VIFPVBQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉NO₅
• Molecular Weight: 211.17 g/mol
• Exact Mass: 211.04807239 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 0.00

Synonyms

• (2s)-2,4-Dihydroxy-7-Methoxy-2h-1,4-Benzoxazin-3(4h)-One
• DTXSID50653404
• (2S)-2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one
• Q27461038
• (2S)-2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

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	94.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.94%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.91%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.76%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.68%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	84.10%	83.82%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.38%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.49%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.50%	97.14%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 38988536
• LOTUS: LTS0132890
• wikiData: Q27461038