Xestamine C

Details

• Internal ID: e90731e8-59a2-4aab-8451-97314b1f361d
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: N-methoxy-N-methyl-14-pyridin-3-ylpentadecan-1-amine
• SMILES (Canonical): CC(CCCCCCCCCCCCCN(C)OC)C1=CN=CC=C1
• SMILES (Isomeric): CC(CCCCCCCCCCCCCN(C)OC)C1=CN=CC=C1
• InChI: InChI=1S/C22H40N2O/c1-21(22-17-15-18-23-20-22)16-13-11-9-7-5-4-6-8-10-12-14-19-24(2)25-3/h15,17-18,20-21H,4-14,16,19H2,1-3H3
• InChI Key: JIBZJUAZQCMROO-UHFFFAOYSA-N
• Popularity: 2 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: 7.70
• Atomic LogP (AlogP): 6.36
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

• N-methoxy-N-methyl-14-pyridin-3-ylpentadecan-1-amine
• RefChem:195312
• 131985-17-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9799	97.99%
Caco-2	+	0.6081	60.81%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4574	45.74%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.6981	69.81%
P-glycoprotein inhibitior	-	0.6520	65.20%
P-glycoprotein substrate	-	0.6624	66.24%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7273	72.73%
CYP3A4 inhibition	+	0.5089	50.89%
CYP2C9 inhibition	-	0.7850	78.50%
CYP2C19 inhibition	-	0.6993	69.93%
CYP2D6 inhibition	-	0.6833	68.33%
CYP1A2 inhibition	-	0.7763	77.63%
CYP2C8 inhibition	-	0.9062	90.62%
CYP inhibitory promiscuity	-	0.9612	96.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5463	54.63%
Eye corrosion	-	0.9343	93.43%
Eye irritation	-	0.9278	92.78%
Skin irritation	-	0.6029	60.29%
Skin corrosion	-	0.7717	77.17%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9207	92.07%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5058	50.58%
skin sensitisation	-	0.8268	82.68%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7742	77.42%
Acute Oral Toxicity (c)	III	0.6516	65.16%
Estrogen receptor binding	+	0.5287	52.87%
Androgen receptor binding	-	0.8485	84.85%
Thyroid receptor binding	+	0.6464	64.64%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5850	58.50%
PPAR gamma	-	0.5447	54.47%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.6843	68.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.64%	97.79%
CHEMBL3524	P56524	Histone deacetylase 4	92.97%	92.97%
CHEMBL202	P00374	Dihydrofolate reductase	91.93%	89.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.88%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	90.29%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.80%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.68%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.10%	85.30%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	85.63%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.61%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	82.75%	93.31%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.21%	93.81%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.42%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14753655
• LOTUS: LTS0002670
• wikiData: Q105128907