(Z)-6-oxo-3-[(1R)-1,2,2-trimethylcyclopentyl]hept-2-enal

Details

• Internal ID: 489b4696-697d-424c-8cce-3e62c4bbfb0d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z)-6-oxo-3-[(1R)-1,2,2-trimethylcyclopentyl]hept-2-enal
• SMILES (Canonical): CC(=O)CCC(=CC=O)C1(CCCC1(C)C)C
• SMILES (Isomeric): CC(=O)CC/C(=C/C=O)/[C@@]1(CCCC1(C)C)C
• InChI: InChI=1S/C15H24O2/c1-12(17)6-7-13(8-11-16)15(4)10-5-9-14(15,2)3/h8,11H,5-7,9-10H2,1-4H3/b13-8-/t15-/m0/s1
• InChI Key: XIXWLCCEDTUEIX-ODDCISTRSA-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): 34.10 Ų
• XlogP: 3.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.75%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.75%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.17%	94.33%

Plants that contains it

• Solenostoma infusca

Cross-Links

• PubChem: 101136741
• LOTUS: LTS0198264
• wikiData: Q105328792