3-Phenyl-propenal

Details

• Internal ID: 03016e2f-440b-4ea0-8e40-f8c607dc0e83
• Taxonomy: Phenylpropanoids and polyketides > Cinnamaldehydes
• IUPAC Name: 3-phenylprop-2-enal
• SMILES (Canonical): C1=CC=C(C=C1)C=CC=O
• SMILES (Isomeric): C1=CC=C(C=C1)C=CC=O
• InChI: InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
• InChI Key: KJPRLNWUNMBNBZ-UHFFFAOYSA-N
• Popularity: 1,528 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O
• Molecular Weight: 132.16 g/mol
• Exact Mass: 132.057514874 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.90

Synonyms

• Aldehyd skoricovy
• DTXSID1024835
• formylstyrene
• NSC 16935
• 3-phenyl-prop-2-enal
• Propenaldehyde, 3-phenyl-
• 3-phenyl-2-propen-1-one
• 2-Propenaldehyde, 3-phenyl-
• SCHEMBL5817749
• CHEMBL3187944
• AKOS025243266
• FT-0631572
• FT-0696806
• FT-0697676

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	631 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.11%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.07%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.58%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.51%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.48%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.51%	94.73%

Plants that contains it

• Alpinia chinensis
• Alpinia latilabris
• Apium graveolens
• Averrhoa carambola
• Centaurea benedicta
• Chaerophyllum bulbosum
• Cinnamomum osmophloeum
• Cinnamomum sieboldii
• Cinnamomum tamala
• Cinnamomum verum
• Coespeletia timotensis
• Cryptocarya amygdalina
• Ficus carica
• Illicium verum
• Litchi chinensis
• Malus domestica
• Ocotea odorifera
• Pimenta racemosa
• Polygala senega
• Rhanterium epapposum
• Rhodiola rosea
• Rosa gallica
• Scutellaria baicalensis
• Swertia japonica

Cross-Links

• PubChem: 307
• LOTUS: LTS0204346
• wikiData: Q60041699