(3aR,6S,6aS)-3a,5,5-trimethyl-6-(3-oxobutyl)-3,4,6,6a-tetrahydro-2H-pentalen-1-one

Details

• Internal ID: 0f453810-7167-4dca-ab8c-2386587b1d18
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (3aR,6S,6aS)-3a,5,5-trimethyl-6-(3-oxobutyl)-3,4,6,6a-tetrahydro-2H-pentalen-1-one
• InChI: InChI=1S/C15H24O2/c1-10(16)5-6-11-13-12(17)7-8-15(13,4)9-14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m0/s1
• InChI Key: GTUMAHOVZNSHNI-NJZAAPMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.70%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.66%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.20%	96.95%

Plants that contains it

• Artemisia chamaemelifolia

Cross-Links

• PubChem: 162962446
• LOTUS: LTS0137979
• wikiData: Q105019486