monocillinol A

Details

• Internal ID: 194ce3d4-f850-4196-9743-37556264dcc0
• Taxonomy: Organoheterocyclic compounds > Benzoxazines
• IUPAC Name: methyl (4aR,5S,8aR)-5-hydroxy-2-methylidene-3-oxo-4a,5,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylate
• SMILES (Canonical): COC(=O)C1=CC(C2C(C1)OC(=C)C(=O)N2)O
• SMILES (Isomeric): COC(=O)C1=C[C@@H]([C@@H]2[C@@H](C1)OC(=C)C(=O)N2)O
• InChI: InChI=1S/C11H13NO5/c1-5-10(14)12-9-7(13)3-6(11(15)16-2)4-8(9)17-5/h3,7-9,13H,1,4H2,2H3,(H,12,14)/t7-,8+,9+/m0/s1
• InChI Key: YROMSAHWZXGDKR-DJLDLDEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NO₅
• Molecular Weight: 239.22 g/mol
• Exact Mass: 239.07937252 g/mol
• Topological Polar Surface Area (TPSA): 84.90 Ų
• XlogP: -0.20

Synonyms

• methyl (4aR,5S,8aR)-5-hydroxy-2-methylidene-3-oxo-4a,5,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylate
• RefChem:159546
• SCHEMBL29999265
• CHEBI:219393
• NSC720034
• NSC-720034

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	95.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.28%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.03%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.48%	93.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.71%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.34%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.32%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10037237
• LOTUS: LTS0181810
• wikiData: Q77502932