(1R,4Z,6R,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione

Details

• Internal ID: f6974738-2961-4395-9ab6-dfa99f448cb1
• Taxonomy: Organoheterocyclic compounds > Pyrrolizines
• IUPAC Name: (1R,4Z,6R,7R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8,15-trione
• InChI: InChI=1S/C18H21NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-14(20)8-13(15(12)19)25-16(11)21/h4-6,10,13,23H,7-9H2,1-3H3/b11-4-/t10-,13-,18-/m1/s1
• InChI Key: GIJYIMKQGYYPHX-ZMDFTLIUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₁NO₆
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.13688739 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 0.90

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	92.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.39%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.52%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.31%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.53%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.39%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.69%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.06%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.35%	97.14%

Plants that contains it

• Senecio magnificus

Cross-Links

• PubChem: 101526912
• LOTUS: LTS0063571
• wikiData: Q105009057