Xestamine E

Details

• Internal ID: da2af53d-a188-4dfa-b8e2-b21a30491325
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: N-methoxy-N-methyl-15-pyridin-3-ylpentadecan-1-amine
• SMILES (Canonical): CN(CCCCCCCCCCCCCCCC1=CN=CC=C1)OC
• SMILES (Isomeric): CN(CCCCCCCCCCCCCCCC1=CN=CC=C1)OC
• InChI: InChI=1S/C22H40N2O/c1-24(25-2)20-15-13-11-9-7-5-3-4-6-8-10-12-14-17-22-18-16-19-23-21-22/h16,18-19,21H,3-15,17,20H2,1-2H3
• InChI Key: XBOFXNQZWQRVGD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₀N₂O
• Molecular Weight: 348.60 g/mol
• Exact Mass: 348.314063904 g/mol
• Topological Polar Surface Area (TPSA): 25.40 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

• N-methoxy-N-methyl-15-pyridin-3-ylpentadecan-1-amine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9821	98.21%
Caco-2	+	0.6296	62.96%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4789	47.89%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.7625	76.25%
P-glycoprotein inhibitior	-	0.6531	65.31%
P-glycoprotein substrate	-	0.6534	65.34%
CYP3A4 substrate	+	0.5498	54.98%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.6943	69.43%
CYP3A4 inhibition	-	0.5961	59.61%
CYP2C9 inhibition	-	0.7679	76.79%
CYP2C19 inhibition	-	0.7034	70.34%
CYP2D6 inhibition	-	0.7327	73.27%
CYP1A2 inhibition	-	0.7690	76.90%
CYP2C8 inhibition	-	0.6246	62.46%
CYP inhibitory promiscuity	-	0.9556	95.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5675	56.75%
Eye corrosion	-	0.9278	92.78%
Eye irritation	-	0.8034	80.34%
Skin irritation	-	0.5977	59.77%
Skin corrosion	-	0.7796	77.96%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9116	91.16%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.8138	81.38%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7414	74.14%
Acute Oral Toxicity (c)	III	0.6490	64.90%
Estrogen receptor binding	+	0.6108	61.08%
Androgen receptor binding	-	0.8785	87.85%
Thyroid receptor binding	+	0.6394	63.94%
Glucocorticoid receptor binding	-	0.6822	68.22%
Aromatase binding	-	0.5429	54.29%
PPAR gamma	-	0.5430	54.30%
Honey bee toxicity	-	0.8892	88.92%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	-	0.6674	66.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.63%	97.79%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.77%	85.30%
CHEMBL255	P29275	Adenosine A2b receptor	89.56%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.73%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.68%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.60%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	85.66%	87.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.58%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.11%	90.24%
CHEMBL226	P30542	Adenosine A1 receptor	82.84%	95.93%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.25%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427108
• LOTUS: LTS0000108
• wikiData: Q105324606