4-(1,2-Dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol

Details

• Internal ID: c318ae4a-8ab0-4b8f-b8bd-59ca961b2a87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
• SMILES (Canonical): CC1(CCC(CC1O)C(C)(CO)O)O
• SMILES (Isomeric): CC1(CCC(CC1O)C(C)(CO)O)O
• InChI: InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3
• InChI Key: QEFNQQRVZDFDIJ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₄
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.13615911 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.80

Synonyms

• 4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
• p-menthane-1,2,8,9-tetrol
• 2APP4GX8DS
• (1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol
• 4-(1,2-Dihydroxy-1-methylethyl)-1-methylcyclohexane-1,2-diol
• EINECS 226-974-9
• UNII-2APP4GX8DS
• SCHEMBL21093916
• DTXSID50971211
• CHEBI:169020
• 1,2-CYCLOHEXANEDIOL, 4-(1,2-DIHYDROXY-1-METHYLETHYL)-1-METHYL-
• 4-(1,2-DIHYDROXY-1-METHYLETHYL)-1-METHYL-1,2-CYCLOHEXANEDIOL

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	99.38%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	95.42%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	94.24%	95.93%
CHEMBL206	P03372	Estrogen receptor alpha	93.05%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL1871	P10275	Androgen Receptor	92.13%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	91.29%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.32%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.75%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.08%	96.61%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.60%	87.16%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.45%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.66%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.20%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	82.03%	98.10%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.98%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.78%	95.50%

Plants that contains it

• Cnidium monnieri

Cross-Links

• PubChem: 110677
• LOTUS: LTS0221872
• wikiData: Q82954649