[3-(Dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate

Details

• Internal ID: 07dad608-e545-4c6a-9e36-68ba2619c695
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives
• IUPAC Name: [3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate
• InChI: InChI=1S/C18H17NO3/c1-19(2)17(20)13-16(14-9-5-3-6-10-14)22-18(21)15-11-7-4-8-12-15/h3-13H,1-2H3
• InChI Key: YTRCWGCAHIZEAO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₃
• Molecular Weight: 295.30 g/mol
• Exact Mass: 295.12084340 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9789	97.89%
Caco-2	+	0.8048	80.48%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8392	83.92%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8159	81.59%
P-glycoprotein inhibitior	+	0.6152	61.52%
P-glycoprotein substrate	-	0.9657	96.57%
CYP3A4 substrate	-	0.5418	54.18%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.6980	69.80%
CYP2C19 inhibition	-	0.6604	66.04%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	+	0.7332	73.32%
CYP2C8 inhibition	-	0.7658	76.58%
CYP inhibitory promiscuity	+	0.5999	59.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5180	51.80%
Carcinogenicity (trinary)	Non-required	0.5405	54.05%
Eye corrosion	-	0.9667	96.67%
Eye irritation	-	0.7683	76.83%
Skin irritation	-	0.8270	82.70%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3725	37.25%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5053	50.53%
skin sensitisation	-	0.8762	87.62%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6245	62.45%
Acute Oral Toxicity (c)	III	0.5734	57.34%
Estrogen receptor binding	+	0.7392	73.92%
Androgen receptor binding	+	0.5763	57.63%
Thyroid receptor binding	+	0.5635	56.35%
Glucocorticoid receptor binding	+	0.5943	59.43%
Aromatase binding	+	0.8599	85.99%
PPAR gamma	-	0.5704	57.04%
Honey bee toxicity	-	0.9511	95.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9685	96.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.22%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.34%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.13%	99.17%
CHEMBL240	Q12809	HERG	85.84%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	85.02%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.39%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.29%	96.00%
CHEMBL5028	O14672	ADAM10	80.10%	97.50%

Plants that contains it

• Huperzia lucidula

Cross-Links

• PubChem: 74038535
• LOTUS: LTS0029493
• wikiData: Q105361890