[(1S,4E,6R,12S,13S)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-6-yl] acetate

Details

• Internal ID: 2c2ee6b1-84a5-45e0-bfa1-f80203201256
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes
• IUPAC Name: [(1S,4E,6R,12S,13S)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-6-yl] acetate
• SMILES (Canonical): CC1=CCCC23C(O2)C(C4=C(C1OC(=O)C)OC=C4C)OC3=O
• SMILES (Isomeric): C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C([C@@H]1OC(=O)C)OC=C4C)OC3=O
• InChI: InChI=1S/C17H18O6/c1-8-5-4-6-17-15(23-17)14(22-16(17)19)11-9(2)7-20-13(11)12(8)21-10(3)18/h5,7,12,14-15H,4,6H2,1-3H3/b8-5+/t12-,14+,15+,17+/m1/s1
• InChI Key: YXNGCNVNGXWHLX-AVRFUYPFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 78.30 Ų
• XlogP: 1.30

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	94.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.54%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.45%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.61%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.10%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.55%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.81%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.78%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.90%	94.45%
CHEMBL5028	O14672	ADAM10	81.64%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.17%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.96%	90.93%
CHEMBL230	P35354	Cyclooxygenase-2	80.11%	89.63%

Plants that contains it

• Neolitsea aciculata

Cross-Links

• PubChem: 162821308
• LOTUS: LTS0070081
• wikiData: Q105367877