(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol

Details

• Internal ID: fd4994db-51eb-4b32-809e-0301e645cff3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,2S,5S)-2-methyl-5-propan-2-ylcyclohex-3-ene-1,2-diol
• SMILES (Canonical): CC(C)C1CC(C(C=C1)(C)O)O
• SMILES (Isomeric): CC(C)[C@@H]1C[C@H]([C@@](C=C1)(C)O)O
• InChI: InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h4-5,7-9,11-12H,6H2,1-3H3/t8-,9+,10-/m0/s1
• InChI Key: YRHFOCFOBZVGPU-AEJSXWLSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

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	94.05%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.29%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	90.69%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	85.31%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.80%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.25%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	83.91%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.37%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.26%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%

Plants that contains it

• Boswellia sacra
• Dysphania multifida

Cross-Links

• PubChem: 26176656
• LOTUS: LTS0175729
• wikiData: Q105352789