[(2Z,5R,7S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-7-yl]methanol

Details

• Internal ID: 89f12e45-b1f4-4aaf-8ac8-03ce7fd8a7e9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(2Z,5R,7S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-7-yl]methanol
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)CCC(O2)CO
• SMILES (Isomeric): CC#CC#C/C=C\1/C=C[C@]2(O1)CC[C@H](O2)CO
• InChI: InChI=1S/C14H14O3/c1-2-3-4-5-6-12-7-9-14(16-12)10-8-13(11-15)17-14/h6-7,9,13,15H,8,10-11H2,1H3/b12-6-/t13-,14+/m0/s1
• InChI Key: OTZIRJKMHYBEPT-PJWHXWNJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.90

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	96.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.37%	95.93%
CHEMBL1871	P10275	Androgen Receptor	85.24%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.78%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%

Plants that contains it

• Chrysanthemum zawadzkii subsp. zawadzkii

Cross-Links

• PubChem: 163194355
• LOTUS: LTS0174937
• wikiData: Q105199952