(3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one

Details

• Internal ID: 8323426c-5bd1-4045-9ab9-d4d675fcb592
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,5R,8S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one
• InChI: InChI=1S/C15H24O2/c1-9-5-6-11(15(3,4)17)8-12-10(2)7-13(16)14(9)12/h9-11,17H,5-8H2,1-4H3/t9-,10-,11+/m0/s1
• InChI Key: CKROUOLVUCKMJT-GARJFASQSA-N
• Popularity: 0 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): 37.30 Ų
• XlogP: 2.10

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	96.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.58%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.79%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.80%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.54%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.06%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	82.10%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15786167
• LOTUS: LTS0201510
• wikiData: Q104962710