Tuberonone

Details

• Internal ID: 6604fc32-1f5d-47ac-bbc1-d90595ba09db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(5-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone
• SMILES (Canonical): CC(C)C1CC(C(=C)C2C1C(CC2)C(=O)C)O
• SMILES (Isomeric): CC(C)C1CC(C(=C)C2C1C(CC2)C(=O)C)O
• InChI: InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3
• InChI Key: JNIVOKDEGVTPPC-UHFFFAOYSA-N
• Popularity: 4 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: 2.20

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	93.51%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.85%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.14%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.23%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.23%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.94%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.43%	96.61%

Plants that contains it

• Solanum tuberosum

Cross-Links

• PubChem: 131752706
• LOTUS: LTS0191410
• wikiData: Q105131938