1-Methyl-4-propan-2-ylcyclohexane-1,2,4-triol

Details

• Internal ID: 90d79e73-3088-4d38-aeeb-d4ff949e199b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
• SMILES (Canonical): CC(C)C1(CCC(C(C1)O)(C)O)O
• SMILES (Isomeric): CC(C)C1(CCC(C(C1)O)(C)O)O
• InChI: InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3
• InChI Key: RKROZYQLIWCOBD-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₃
• Molecular Weight: 188.26 g/mol
• Exact Mass: 188.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.60

Synonyms

• 1,4-epoxy-p-menthane-2,3-diol
• 36150-04-6
• 1,2,4-Trihydroxymenthan
• Compound NP-024795
• (1S,2S,4S)-4-Isopropyl-1-methylcyclohexane-1,2,4-triol
• 1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
• Menthane, 1,2,4-trihydroxy
• SCHEMBL12501535
• AKOS040736980

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.28%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.86%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.69%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.48%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.39%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.82%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	80.62%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.10%	85.14%

Plants that contains it

• Allium schoenoprasum
• Artemisia suksdorfii
• Boswellia sacra
• Garcinia dulcis
• Zingiber mekongense

Cross-Links

• PubChem: 528375
• LOTUS: LTS0090467
• wikiData: Q105025500