(4aR,5S,8S)-8-hydroxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

Details

• Internal ID: 30782a6b-88a2-4cea-a778-d33687e7150e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4aR,5S,8S)-8-hydroxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1CCC(C2=CC(=O)CCC12C)O
• SMILES (Isomeric): C[C@H]1CC[C@@H](C2=CC(=O)CC[C@]12C)O
• InChI: InChI=1S/C12H18O2/c1-8-3-4-11(14)10-7-9(13)5-6-12(8,10)2/h7-8,11,14H,3-6H2,1-2H3/t8-,11-,12+/m0/s1
• InChI Key: LLXGJLLSVBRJSE-KPXOXKRLSA-N
• Popularity: 0 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: 1.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL1871	P10275	Androgen Receptor	91.77%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.55%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.24%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.60%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.07%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.73%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.67%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.29%	99.23%

Plants that contains it

• Ondetia linearis

Cross-Links

• PubChem: 11735705
• LOTUS: LTS0219895
• wikiData: Q105153776