1-tert-butyl-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

Details

• Internal ID: 9a1e44f6-6a79-4785-bce8-64b9d4661645
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-tert-butyl-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
• SMILES (Canonical): CC1=CC2C(CC1)C(=C)CCC2C(C)(C)C
• SMILES (Isomeric): CC1=CC2C(CC1)C(=C)CCC2C(C)(C)C
• InChI: InChI=1S/C16H26/c1-11-6-8-13-12(2)7-9-15(14(13)10-11)16(3,4)5/h10,13-15H,2,6-9H2,1,3-5H3
• InChI Key: LUBYGTIKTCHQJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆
• Molecular Weight: 218.38 g/mol
• Exact Mass: 218.203450829 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70

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	95.83%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.58%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.30%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.46%	97.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.35%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.28%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.68%	98.95%
CHEMBL1871	P10275	Androgen Receptor	80.64%	96.43%

Plants that contains it

• Commiphora kataf

Cross-Links

• PubChem: 162893597
• LOTUS: LTS0219709
• wikiData: Q105157310