[(1S,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

Details

• Internal ID: d129ac8e-cb61-44ed-93e6-e893e1ff769f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols
• IUPAC Name: [(1S,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2CO)CO)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC=C([C@H]2CO)CO)(C)C
• InChI: InChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,12-13,16-17H,4,6-10H2,1-3H3/t12-,13+,15-/m1/s1
• InChI Key: KUTDAKOPPDXZDV-VNHYZAJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.87%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.07%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.09%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.89%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.86%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	80.64%	94.75%
CHEMBL2996	Q05655	Protein kinase C delta	80.31%	97.79%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 11128359
• LOTUS: LTS0270444
• wikiData: Q105146353