CID 163087337

Details

• Internal ID: 10090aeb-04df-4c50-8f67-9414174b4cfa
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• InChI: InChI=1S/C22H28O8/c1-12-20(8-15(14-5-7-26-9-14)30-18(20)29-13(2)23)16-4-3-6-19(10-27-19)21(16)11-28-22(12,25)17(21)24/h5,7,9,12,15-18,24-25H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16-,17-,18-,19+,20-,21+,22+/m1/s1
• InChI Key: JBBMKWDJUCWSCF-ZNUSLLLHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₈
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.17841785 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 0.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.18%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.43%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.05%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.13%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.83%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.45%	94.00%

Plants that contains it

• Teucrium polium

Cross-Links

• PubChem: 163087337
• LOTUS: LTS0085611
• wikiData: Q105124202