1,3-Cyclohexanediol, 1-cyclopropyl-4-methyl-, [1S-(1alpha,3alpha,4alpha)]-

Details

• Internal ID: 7d9fcfc5-f46e-4b77-8207-80ecc1d6518c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1S,3S,4R)-1-cyclopropyl-4-methylcyclohexane-1,3-diol
• SMILES (Canonical): CC1CCC(CC1O)(C2CC2)O
• SMILES (Isomeric): C[C@@H]1CC[C@](C[C@@H]1O)(C2CC2)O
• InChI: InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3/t7-,9+,10+/m1/s1
• InChI Key: NTSNDVXMQVLQPO-JEZHCXPESA-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: 1.20

Synonyms

• 1,3-Cyclohexanediol, 1-cyclopropyl-4-methyl-, [1S-(1alpha,3alpha,4alpha)]-
• 83133-21-5

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	94.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.96%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.92%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	84.98%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.99%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.57%	100.00%

Plants that contains it

• Pistacia vera

Cross-Links

• PubChem: 21631142
• LOTUS: LTS0194810
• wikiData: Q105185638