(1R,4R,6R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octane-4,6-diol

Details

• Internal ID: 6c22a5a0-023d-4fe9-9833-c8581a2d6a23
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-4,6-diol
• SMILES (Canonical): CC1(C2(CCC(O1)(C(C2)O)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@](C[C@H]1O)(C(O2)(C)C)O
• InChI: InChI=1S/C10H18O3/c1-8(2)10(12)5-4-9(3,13-8)7(11)6-10/h7,11-12H,4-6H2,1-3H3/t7-,9-,10-/m1/s1
• InChI Key: PEWQMISWINPIPZ-SZEHBUNVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.10

Synonyms

• DTXSID601181429
• 176896-61-0

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	89.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.54%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.93%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.80%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.27%	97.25%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 10655153
• LOTUS: LTS0221448
• wikiData: Q105207463