(1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol

Details

• Internal ID: b0289047-d4ff-4c15-b57b-a6f7d0e2653f
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,7-diol
• SMILES (Canonical): CC1(C2CC(C(O1)(CC2O)C)O)C
• SMILES (Isomeric): CC1(C2CC(C(O1)(CC2O)C)O)C
• InChI: InChI=1S/C10H18O3/c1-9(2)6-4-8(12)10(3,13-9)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3
• InChI Key: RLNNVCTYJJOQLN-UHFFFAOYSA-N
• Popularity: 1 reference 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: 0.20

Synonyms

• 1,8-Epoxy-p-menthane-2,5-diol
• CHEBI:171975
• 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,7-diol

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.44%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.55%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	92.11%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.18%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.55%	95.58%
CHEMBL2996	Q05655	Protein kinase C delta	83.52%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.30%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.10%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.53%	92.94%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 85195105
• LOTUS: LTS0186947
• wikiData: Q105240360