Cinnamoyl putrescine

Details

• Internal ID: a65eb015-1c82-4461-8bc9-1de4a2667643
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: N-(4-aminobutyl)-3-phenylprop-2-enamide
• SMILES (Canonical): C1=CC=C(C=C1)C=CC(=O)NCCCCN
• SMILES (Isomeric): C1=CC=C(C=C1)C=CC(=O)NCCCCN
• InChI: InChI=1S/C13H18N2O/c14-10-4-5-11-15-13(16)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11,14H2,(H,15,16)
• InChI Key: UYLFIIUIXMINML-UHFFFAOYSA-N
• Popularity: 52 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₂O
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.141913202 g/mol
• Topological Polar Surface Area (TPSA): 55.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• SCHEMBL3196106

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.8494	84.94%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4631	46.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9499	94.99%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7437	74.37%
P-glycoprotein inhibitior	-	0.9645	96.45%
P-glycoprotein substrate	-	0.6130	61.30%
CYP3A4 substrate	-	0.6811	68.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7561	75.61%
CYP3A4 inhibition	-	0.6339	63.39%
CYP2C9 inhibition	-	0.8801	88.01%
CYP2C19 inhibition	-	0.8573	85.73%
CYP2D6 inhibition	-	0.8641	86.41%
CYP1A2 inhibition	-	0.5897	58.97%
CYP2C8 inhibition	-	0.6629	66.29%
CYP inhibitory promiscuity	-	0.7524	75.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6096	60.96%
Eye corrosion	-	0.8964	89.64%
Eye irritation	-	0.8264	82.64%
Skin irritation	-	0.7110	71.10%
Skin corrosion	-	0.8434	84.34%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7224	72.24%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.7198	71.98%
skin sensitisation	-	0.8590	85.90%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5410	54.10%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8532	85.32%
Acute Oral Toxicity (c)	III	0.7593	75.93%
Estrogen receptor binding	-	0.7072	70.72%
Androgen receptor binding	+	0.7443	74.43%
Thyroid receptor binding	+	0.5976	59.76%
Glucocorticoid receptor binding	-	0.7206	72.06%
Aromatase binding	+	0.8255	82.55%
PPAR gamma	+	0.5952	59.52%
Honey bee toxicity	-	0.9737	97.37%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.6668	66.68%

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	98.24%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.39%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.32%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.07%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.45%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.69%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.64%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.97%	100.00%
CHEMBL5028	O14672	ADAM10	83.93%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	82.71%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.94%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.83%	95.50%

Plants that contains it

• Hyoscyamus muticus

Cross-Links

• PubChem: 54378784
• LOTUS: LTS0134462
• wikiData: Q104392492