(4aS,5R,8R)-8-(2-hydroxypropan-2-yl)-5-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

Details

• Internal ID: af98a471-9295-4058-bf4e-95c08f7dccf3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (4aS,5R,8R)-8-(2-hydroxypropan-2-yl)-5-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
• InChI: InChI=1S/C14H22O2/c1-9-4-7-13(14(2,3)16)12-8-10(15)5-6-11(9)12/h8-9,11,13,16H,4-7H2,1-3H3/t9-,11+,13-/m1/s1
• InChI Key: HKMVZPUXSBBANG-SUZMYJTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 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	97.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.98%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.13%	96.09%

Plants that contains it

• Fabiana imbricata

Cross-Links

• PubChem: 162964593
• LOTUS: LTS0207167
• wikiData: Q105029772