(1E,5E,8R)-5-methyl-8-(3-oxoprop-1-en-2-yl)cyclodeca-1,5-diene-1-carbaldehyde

Details

• Internal ID: da76c548-4026-4d47-b2d4-fd15f657e16e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1E,5E,8R)-5-methyl-8-(3-oxoprop-1-en-2-yl)cyclodeca-1,5-diene-1-carbaldehyde
• SMILES (Canonical): CC1=CCC(CCC(=CCC1)C=O)C(=C)C=O
• SMILES (Isomeric): C/C/1=C\C[C@@H](CC/C(=C\CC1)/C=O)C(=C)C=O
• InChI: InChI=1S/C15H20O2/c1-12-4-3-5-14(11-17)7-9-15(8-6-12)13(2)10-16/h5-6,10-11,15H,2-4,7-9H2,1H3/b12-6+,14-5+/t15-/m0/s1
• InChI Key: DWSDJKIPKRTYMJ-HWZMCRNRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50

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
CHEMBL1951	P21397	Monoamine oxidase A	92.27%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL1871	P10275	Androgen Receptor	82.45%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.98%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.95%	90.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.48%	93.03%

Plants that contains it

• Cassinia uncata

Cross-Links

• PubChem: 14191317
• LOTUS: LTS0084843
• wikiData: Q104990717