10-Hydroxy-2-methoxy-3-methylidene-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,4,9-trione

Details

• Internal ID: 180dfa65-9253-4ae9-af75-f1a0f9ccd558
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 10-hydroxy-2-methoxy-3-methylidene-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,4,9-trione
• SMILES (Canonical): CCC=C1C=CC(=O)C(C12C(=O)C(=C)N(C2=O)OC)O
• SMILES (Isomeric): CCC=C1C=CC(=O)C(C12C(=O)C(=C)N(C2=O)OC)O
• InChI: InChI=1S/C14H15NO5/c1-4-5-9-6-7-10(16)12(18)14(9)11(17)8(2)15(20-3)13(14)19/h5-7,12,18H,2,4H2,1,3H3
• InChI Key: UVGXMQSQHURGBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₅
• Molecular Weight: 277.27 g/mol
• Exact Mass: 277.09502258 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 0.50

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
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.59%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.34%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.84%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	86.83%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	83.54%	91.49%
CHEMBL4208	P20618	Proteasome component C5	82.71%	90.00%

Plants that contains it

• Sorbus pallescens

Cross-Links

• PubChem: 72730336
• LOTUS: LTS0053764
• wikiData: Q105279840