(4aR,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one

Details

• Internal ID: a14cbd8d-78ea-4bb1-b609-843b25d8607b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4aR,5S,8aR)-4a-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C12H18O2/c1-9-4-3-6-11(2)8-10(13)5-7-12(9,11)14/h5,7,9,14H,3-4,6,8H2,1-2H3/t9-,11+,12-/m0/s1
• InChI Key: RTYOTMKUFIVWRN-WCQGTBRESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.70

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	96.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.76%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.64%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.42%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.30%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.23%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	81.92%	97.05%
CHEMBL1871	P10275	Androgen Receptor	81.58%	96.43%

Plants that contains it

• Pulicaria insignis

Cross-Links

• PubChem: 49831849
• LOTUS: LTS0131430
• wikiData: Q105245494