CID 576026

Details

• Internal ID: 4bde9640-372b-4889-8966-ae7f00794432
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylacetaldehydes
• IUPAC Name: 5-methyl-2-phenylhex-2-enal
• SMILES (Canonical): CC(C)CC=C(C=O)C1=CC=CC=C1
• SMILES (Isomeric): CC(C)CC=C(C=O)C1=CC=CC=C1
• InChI: InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
• InChI Key: YURDCJXYOLERLO-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O
• Molecular Weight: 188.26 g/mol
• Exact Mass: 188.120115130 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.40

Synonyms

• 21834-92-4
• DTXSID9047419
• CHEMBL3188243
• YURDCJXYOLERLO-UHFFFAOYSA-N
• AKOS025243420
• FT-0620616
• M1997

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.37%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.75%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.24%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.21%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.49%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.43%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.59%	96.00%

Plants that contains it

• Theobroma cacao

Cross-Links

• PubChem: 576026
• LOTUS: LTS0149833
• wikiData: Q72461201