(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene

Details

• Internal ID: 39b7c760-abbd-4c01-a494-8b55e8a22e05
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)CCCO2
• SMILES (Isomeric): CC#CC#C/C=C\1/C=C[C@@]2(O1)CCCO2
• InChI: InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7-/t13-/m0/s1
• InChI Key: WTRXKCNFPMTAJV-OTAKNEKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.083729621 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.50

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	93.64%	91.11%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.28%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.21%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.82%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.15%	96.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.22%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.18%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.56%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%

Plants that contains it

• Chrysanthemum indicum
• Tanacetum parthenium

Cross-Links

• PubChem: 76960596
• LOTUS: LTS0061308
• wikiData: Q105312761