Isomenthol

Details

• Internal ID: b3db79fc-c5f1-4fd1-a47c-ef3e37b72d7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
• SMILES (Canonical): CC1CCC(C(C1)O)C(C)C
• SMILES (Isomeric): C[C@H]1CC[C@H]([C@@H](C1)O)C(C)C
• InChI: InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1
• InChI Key: NOOLISFMXDJSKH-LPEHRKFASA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O
• Molecular Weight: 156.26 g/mol
• Exact Mass: 156.151415257 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.00

Synonyms

• (-)-isomenthol
• 20752-33-4
• (+/-)-isomenthol
• (1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
• Q3I568EO1X
• Menthol, trans-1,3,cis-1,4-
• Y73A3UB774
• (1R,2S,5S)-2-ISOPROPYL-5-METHYLCYCLOHEXANOL
• 3623-52-7
• Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-rel-
• Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1.alpha.,2.beta.,5.beta.)-
• Isomentol
• UNII-Y73A3UB774
• (1)-Isomenthol
• (+-)-Isomenthol
• ISOMENTHOL, DL-
• ( not+/-)-Isomenthol
• UNII-Q3I568EO1X
• ISOMENTHOL, (-)-
• SCHEMBL118498
• (+)-ISOMENTHOL with GC
• FEMA NO. 4729
• ISOMENTHOL, (+/-)-
• DTXSID40895816
• DTXSID80883999
• NOOLISFMXDJSKH-LPEHRKFASA-N
• Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1R,2S,5S)-
• EINECS 207-722-7
• EINECS 222-825-7
• MENTHOL, (1S,3R,4S)-
• AKOS006327277
• BRN 3194262
• MENTHOL, cis-1,3-cis-1,4-(+-)-
• 4-06-00-00152 (Beilstein Handbook Reference)
• MENTHOL, TRANS-1,3,CIS-1,4-(+/-)-
• Q63398072
• 2-Isopropyl-5-methylcyclohexanol, (1.alpha.,2.beta.,5.beta.)-
• REL-(1R,2S,5S)-5-METHYL-2-(1-METHYLETHYL)CYCLOHEXANOL
• Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1alpha,2beta,5beta)-(+/-)-
• Cyclohexanol, 5-methyl-2-(1-methylethyl)-, (1-alpha,2-beta,5-beta)-(+-)-
• CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, (1.ALPHA.,2.BETA.,5.BETA.)-(+/-)-
• CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHYL)-, (1R-(1.ALPHA.,2.BETA.,5.BETA.))-

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	93.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.50%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.84%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.82%	95.58%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.85%	97.23%
CHEMBL2581	P07339	Cathepsin D	84.59%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.93%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.88%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.82%	85.14%

Plants that contains it

• Atalantia buxifolia
• Clinopodium menthifolium subsp. menthifolium
• Clinopodium serpyllifolium subsp. fruticosum
• Mentha × piperita
• Mentha × verticillata
• Stachys obliqua

Cross-Links

• PubChem: 6432468
• LOTUS: LTS0076724
• wikiData: Q63398072