(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one

Details

• Internal ID: 44128e11-76b8-4d8c-9a78-b236bff0e31b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one
• SMILES (Canonical): CC1(CCCC2(C1CCC(C2=O)(C)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC[C@@](C2=O)(C)O)(C)C
• InChI: InChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10,16H,5-9H2,1-4H3/t10-,13-,14+/m0/s1
• InChI Key: KXQDMRUVBISRKM-LEWSCRJBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10

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	93.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	90.75%	83.82%
CHEMBL1937	Q92769	Histone deacetylase 2	90.30%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.66%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.89%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.29%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.53%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.32%	93.03%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163038015
• LOTUS: LTS0021576
• wikiData: Q105147463