2-Propyl-1,3-dioxaspiro[5.5]undecan-9-ol

Details

• Internal ID: 83a0e102-3d29-4cff-aede-238966620846
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 2-propyl-1,3-dioxaspiro[5.5]undecan-9-ol
• SMILES (Canonical): CCCC1OCCC2(O1)CCC(CC2)O
• SMILES (Isomeric): CCCC1OCCC2(O1)CCC(CC2)O
• InChI: InChI=1S/C12H22O3/c1-2-3-11-14-9-8-12(15-11)6-4-10(13)5-7-12/h10-11,13H,2-9H2,1H3
• InChI Key: WKBJUXWGTKOEAQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₃
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.15689456 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.58%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	93.54%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.21%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.23%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.11%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.82%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.55%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.22%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.21%	97.28%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	83.81%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.68%	96.38%

Plants that contains it

• Millingtonia hortensis

Cross-Links

• PubChem: 11009314
• LOTUS: LTS0072706
• wikiData: Q105307180