2-Hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene

Details

• Internal ID: d8f08046-c390-4133-97a3-b0c320226172
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)CC=CO2
• SMILES (Isomeric): CC#CC#CC=C1C=CC2(O1)CC=CO2
• InChI: InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3
• InChI Key: IBELVOGDVQQPMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.068079557 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.70

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	91.37%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.86%	90.17%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.10%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%

Plants that contains it

• Glebionis segetum
• Leucanthemum maximum
• Plagius flosculosus
• Santolina chamaecyparissus
• Santolina oblongifolia

Cross-Links

• PubChem: 327390
• LOTUS: LTS0268024
• wikiData: Q105036467