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

Details

• Internal ID: 199b22ad-96e7-4938-97de-962a2f8f18c4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4,10-dihydroxy-2-methoxy-3-methylidene-6-propylidene-2-azaspiro[4.5]dec-7-ene-1,9-dione
• SMILES (Canonical): CCC=C1C=CC(=O)C(C12C(C(=C)N(C2=O)OC)O)O
• SMILES (Isomeric): CCC=C1C=CC(=O)C(C12C(C(=C)N(C2=O)OC)O)O
• InChI: InChI=1S/C14H17NO5/c1-4-5-9-6-7-10(16)12(18)14(9)11(17)8(2)15(20-3)13(14)19/h5-7,11-12,17-18H,2,4H2,1,3H3
• InChI Key: UEEZHRJFRYRGNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇NO₅
• Molecular Weight: 279.29 g/mol
• Exact Mass: 279.11067264 g/mol
• Topological Polar Surface Area (TPSA): 87.10 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.68%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.04%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.17%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.66%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.65%	85.14%

Plants that contains it

• Sorbus pallescens

Cross-Links

• PubChem: 364598
• LOTUS: LTS0104721
• wikiData: Q105270857