Acetylsenkirkine

Details

• Internal ID: 6381b909-87e0-4797-b720-a23eb0643788
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1S,4Z,6S,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
• SMILES (Canonical): CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)OC(=O)C)C
• SMILES (Isomeric): C/C=C\1/C[C@@H]([C@](C(=O)OC/C/2=C/CN(CC[C@@H](C2=O)OC1=O)C)(C)OC(=O)C)C
• InChI: InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21-/m0/s1
• InChI Key: ZOIAVVNLMDKOIV-ZLGRCFMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₉NO₇
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.19440226 g/mol
• Topological Polar Surface Area (TPSA): 99.20 Ų
• XlogP: 2.00

Synonyms

• 12-Acetylsenkirkine
• ZOIAVVNLMDKOIV-ZLGRCFMTSA-N

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	96.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.70%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.08%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.00%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.59%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.36%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.12%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.02%	95.89%
CHEMBL5028	O14672	ADAM10	84.68%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.25%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.21%	97.14%

Plants that contains it

• Pittocaulon filare
• Senecio illinitus
• Senecio varicosus

Cross-Links

• PubChem: 6428023
• LOTUS: LTS0062934
• wikiData: Q105380501