Pentadeca-2,9-dien-4,6-diynal

Details

• Internal ID: e8faecf5-4cc1-4ef8-9708-2669a0d43c7a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
• IUPAC Name: pentadeca-2,9-dien-4,6-diynal
• SMILES (Canonical): CCCCCC=CCC#CC#CC=CC=O
• SMILES (Isomeric): CCCCCC=CCC#CC#CC=CC=O
• InChI: InChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h6-7,13-15H,2-5,8H2,1H3
• InChI Key: JPALUUYQBCVEEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.135765193 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.30

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
CHEMBL230	P35354	Cyclooxygenase-2	95.42%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.79%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.26%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.57%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.05%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	85.60%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.11%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.06%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.19%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.43%	95.56%

Plants that contains it

• Bupleurum americanum

Cross-Links

• PubChem: 162861530
• LOTUS: LTS0160732
• wikiData: Q105132625