(4aS,8aS)-4,4,7,8,8a-pentamethyl-1,2,3,4a,5,6-hexahydronaphthalene

Details

• Internal ID: 4806b6e3-84a6-47fd-b843-8ed0c95f0e0a
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (4aS,8aS)-4,4,7,8,8a-pentamethyl-1,2,3,4a,5,6-hexahydronaphthalene
• SMILES (Canonical): CC1=C(C2(CCCC(C2CC1)(C)C)C)C
• SMILES (Isomeric): CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)C
• InChI: InChI=1S/C15H26/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h13H,6-10H2,1-5H3/t13-,15+/m0/s1
• InChI Key: VSURQKXDWDMWKL-DZGCQCFKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆
• Molecular Weight: 206.37 g/mol
• Exact Mass: 206.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.90

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	94.43%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.34%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.21%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.17%	93.99%
CHEMBL259	P32245	Melanocortin receptor 4	81.91%	95.38%
CHEMBL1871	P10275	Androgen Receptor	81.66%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.11%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	80.53%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.34%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.29%	92.94%

Plants that contains it

• Senegalia pennata

Cross-Links

• PubChem: 46888523
• LOTUS: LTS0089171
• wikiData: Q105292552