7E-Mycosinyl acetate

Details

• Internal ID: 451ccfc3-241e-41ee-aa6c-b05735f0875f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)C(C=CO2)OC(=O)C
• SMILES (Isomeric): CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)OC(=O)C
• InChI: InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+
• InChI Key: XQVRVLVORPSYNU-NTUHNPAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.20

Synonyms

• BOHLMANN K4097
• NSC302308
• NSC626608
• 17089-08-6
• SCHEMBL18539451
• DTXSID10420018
• CHEBI:174361
• NSC-302308
• NSC-626608
• [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
• (7E)-7-(HEXA-2,4-DIYN-1-YLIDENE)-1,6-DIOXASPIRO[4.4]NONA-2,8-DIEN-4-YL ACETATE

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	94.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.19%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.15%	94.45%

Plants that contains it

• Brocchia cinerea
• Santolina rosmarinifolia

Cross-Links

• PubChem: 5458646
• LOTUS: LTS0262913
• wikiData: Q82231267