N-sinapoylputrescine

Details

• Internal ID: af96e9e1-9945-42e9-a84d-f05bd48f69a2
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: (E)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
• InChI: InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18)/b6-5+
• InChI Key: ZYERUQAOCQZPJW-AATRIKPKSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O₄
• Molecular Weight: 294.35 g/mol
• Exact Mass: 294.15795719 g/mol
• Topological Polar Surface Area (TPSA): 93.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9676	96.76%
Caco-2	-	0.5255	52.55%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7834	78.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5919	59.19%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	+	0.7476	74.76%
CYP3A4 substrate	-	0.5353	53.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7380	73.80%
CYP3A4 inhibition	-	0.6033	60.33%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.7650	76.50%
CYP2D6 inhibition	-	0.6807	68.07%
CYP1A2 inhibition	+	0.5516	55.16%
CYP2C8 inhibition	+	0.4764	47.64%
CYP inhibitory promiscuity	-	0.9286	92.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7871	78.71%
Carcinogenicity (trinary)	Non-required	0.6876	68.76%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9398	93.98%
Skin irritation	-	0.6570	65.70%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7223	72.23%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6948	69.48%
skin sensitisation	-	0.8730	87.30%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8904	89.04%
Acute Oral Toxicity (c)	III	0.7360	73.60%
Estrogen receptor binding	+	0.7397	73.97%
Androgen receptor binding	+	0.6730	67.30%
Thyroid receptor binding	+	0.8237	82.37%
Glucocorticoid receptor binding	+	0.6440	64.40%
Aromatase binding	+	0.6665	66.65%
PPAR gamma	+	0.6744	67.44%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.5937	59.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.53%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.24%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.15%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.25%	97.21%
CHEMBL1255126	O15151	Protein Mdm4	87.88%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.21%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.57%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.24%	96.95%
CHEMBL4581	P52732	Kinesin-like protein 1	81.86%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.87%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.72%	90.00%

Plants that contains it

• Ananas comosus

Cross-Links

• PubChem: 129660870
• LOTUS: LTS0152625
• wikiData: Q105386081