1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Details

• Internal ID: 34522fa1-8cfe-415b-8be6-613154aa6531
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1,2,5,5,8a-pentamethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
• SMILES (Canonical): CC1C2(CCCC(C2CCC1(C)O)(C)C)C
• SMILES (Isomeric): CC1C2(CCCC(C2CCC1(C)O)(C)C)C
• InChI: InChI=1S/C15H28O/c1-11-14(4)9-6-8-13(2,3)12(14)7-10-15(11,5)16/h11-12,16H,6-10H2,1-5H3
• InChI Key: XSGDPVPUQBOYGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O
• Molecular Weight: 224.38 g/mol
• Exact Mass: 224.214015512 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.60

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	97.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.86%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.62%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.38%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	85.62%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.16%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.01%	100.00%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	84.53%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.38%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.02%	95.89%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.00%	99.29%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 15241251
• LOTUS: LTS0191036
• wikiData: Q105341017