3,4,10-Trihydroxy-2-methoxy-3-methyl-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,9-dione

Details

• Internal ID: 8d207b09-9ce0-4666-9e1c-4f2dc264692b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 3,4,10-trihydroxy-2-methoxy-3-methyl-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,9-dione
• SMILES (Canonical): CCC=C1C=CC(=O)C(C12C(C(N(C2=O)OC)(C)O)O)O
• SMILES (Isomeric): CCC=C1C=CC(=O)C(C12C(C(N(C2=O)OC)(C)O)O)O
• InChI: InChI=1S/C14H19NO6/c1-4-5-8-6-7-9(16)10(17)14(8)11(18)13(2,20)15(21-3)12(14)19/h5-7,10-11,17-18,20H,4H2,1-3H3
• InChI Key: FFIHXENRVXVAGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO₆
• Molecular Weight: 297.30 g/mol
• Exact Mass: 297.12123733 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -1.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.57%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.05%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.65%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.53%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.25%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.84%	85.14%

Plants that contains it

• Sorbus pallescens

Cross-Links

• PubChem: 163067302
• LOTUS: LTS0146529
• wikiData: Q103818956