5-Methyl-8,11-dioxatricyclo[5.2.2.02,6]undecan-5-ol

Details

• Internal ID: 4bac72c1-db06-4d7a-a952-74bed76e87c9
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes
• IUPAC Name: 5-methyl-8,11-dioxatricyclo[5.2.2.02,6]undecan-5-ol
• SMILES (Canonical): CC1(CCC2C1C3OCC2CO3)O
• SMILES (Isomeric): CC1(CCC2C1C3OCC2CO3)O
• InChI: InChI=1S/C10H16O3/c1-10(11)3-2-7-6-4-12-9(8(7)10)13-5-6/h6-9,11H,2-5H2,1H3
• InChI Key: IHLVXCQOQKQHDN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 0.50

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
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.63%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.89%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.90%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.36%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.47%	89.05%

Plants that contains it

• Pedicularis densispica

Cross-Links

• PubChem: 162891406
• LOTUS: LTS0229341
• wikiData: Q105113112