1,6-Dioxaspiro[4.5]dec-3-ene, 2-(2,4-hexadiynylidene)-, (E)-

Details

• Internal ID: 6a3fc13e-376b-46ac-98b4-a107046f6b3c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-ene
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)CCCCO2
• SMILES (Isomeric): CC#CC#CC=C1C=CC2(O1)CCCCO2
• InChI: InChI=1S/C14H14O2/c1-2-3-4-5-8-13-9-11-14(16-13)10-6-7-12-15-14/h8-9,11H,6-7,10,12H2,1H3
• InChI Key: RNEORCMLRJNFGE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₂
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.099379685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.90

Synonyms

• 1,6-Dioxaspiro[4.5]dec-3-ene, 2-(2,4-hexadiynylidene)-, (E)-
• DTXSID20316337
• NCI60_002549

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	93.51%	91.11%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.27%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.48%	94.45%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.38%	96.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.15%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.67%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.27%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%

Plants that contains it

• Argyranthemum adauctum
• Artemisia pedemontana subsp. assoana
• Chrysanthemum yoshinaganthum
• Chrysanthemum zawadzkii subsp. zawadzkii
• Tanacetum parthenium

Cross-Links

• PubChem: 327391
• LOTUS: LTS0172001
• wikiData: Q82070087