2-Hept-1-en-3,5-diynyloxan-3-ol

Details

• Internal ID: c73bdb02-9ac7-4ad1-beaf-4bd825c45032
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-hept-1-en-3,5-diynyloxan-3-ol
• SMILES (Canonical): CC#CC#CC=CC1C(CCCO1)O
• SMILES (Isomeric): CC#CC#CC=CC1C(CCCO1)O
• InChI: InChI=1S/C12H14O2/c1-2-3-4-5-6-9-12-11(13)8-7-10-14-12/h6,9,11-13H,7-8,10H2,1H3
• InChI Key: DTZGSVQZSHOFEV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.60

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
CHEMBL226	P30542	Adenosine A1 receptor	87.98%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.93%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.89%	95.58%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.02%	96.42%
CHEMBL1871	P10275	Androgen Receptor	82.74%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.59%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.78%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.45%	99.18%
CHEMBL2581	P07339	Cathepsin D	81.03%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Dahlia coccinea

Cross-Links

• PubChem: 4480105
• LOTUS: LTS0066424
• wikiData: Q104989102