5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

Details

• Internal ID: b45aa778-aefe-4f06-b074-f354838a56eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
• SMILES (Canonical): CC1CCC(C2C1CC(=O)C(=C2)C)C(C)(C)O
• SMILES (Isomeric): CC1CCC(C2C1CC(=O)C(=C2)C)C(C)(C)O
• InChI: InChI=1S/C15H24O2/c1-9-5-6-13(15(3,4)17)12-7-10(2)14(16)8-11(9)12/h7,9,11-13,17H,5-6,8H2,1-4H3
• InChI Key: CRCZCBACTUVJBA-UHFFFAOYSA-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: 2.60

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
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.08%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.04%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.60%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	84.58%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.35%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.01%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.04%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.88%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.07%	94.80%

Plants that contains it

• Fabiana imbricata

Cross-Links

• PubChem: 162913841
• LOTUS: LTS0212257
• wikiData: Q104968471