(2E,5R)-2-penta-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene

Details

• Internal ID: d180d999-52a5-44e8-87f5-ac7ec6ef0bb0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2E,5R)-2-penta-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
• InChI: InChI=1S/C12H8O2/c1-2-3-4-6-11-7-9-12(14-11)8-5-10-13-12/h1,5-7,9-10H,8H2/b11-6+/t12-/m1/s1
• InChI Key: FQJAALZPVDZKMY-IGEMTJHASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₈O₂
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.052429494 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.20

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	95.98%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.71%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	91.40%	89.63%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.78%	80.96%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.47%	88.84%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%

Plants that contains it

• Leucanthemum monspeliense

Cross-Links

• PubChem: 162983412
• LOTUS: LTS0137009
• wikiData: Q104999675