Stellettacholine B

Details

• Internal ID: c6b542bd-16bf-46fd-8119-f4122dcc71d9
• Taxonomy: Lipids and lipid-like molecules > Glycerophosphonolipids > Glycerophosphonocholines > Glycerol-3-phosphonocholines
• IUPAC Name: [(2R)-3-(2,12-dimethyltridecanoyloxy)-2-hydroxypropoxy]-[2-(trimethylazaniumyl)ethyl]phosphinate
• InChI: InChI=1S/C23H48NO6P/c1-20(2)14-12-10-8-7-9-11-13-15-21(3)23(26)29-18-22(25)19-30-31(27,28)17-16-24(4,5)6/h20-22,25H,7-19H2,1-6H3/t21?,22-/m1/s1
• InChI Key: XZVWVQIWDKJIQE-FOIFJWKZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₈NO₆P
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.32192525 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 19

Synonyms

• CHEMBL2021365

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9467	94.67%
Caco-2	-	0.7652	76.52%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.4467	44.67%
OATP2B1 inhibitior	+	0.5696	56.96%
OATP1B1 inhibitior	+	0.9549	95.49%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5872	58.72%
P-glycoprotein inhibitior	-	0.5482	54.82%
P-glycoprotein substrate	-	0.6879	68.79%
CYP3A4 substrate	+	0.5882	58.82%
CYP2C9 substrate	-	0.6104	61.04%
CYP2D6 substrate	-	0.8335	83.35%
CYP3A4 inhibition	-	0.7376	73.76%
CYP2C9 inhibition	-	0.8783	87.83%
CYP2C19 inhibition	-	0.8010	80.10%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	-	0.8869	88.69%
CYP inhibitory promiscuity	-	0.9934	99.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9146	91.46%
Eye irritation	-	0.7496	74.96%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5685	56.85%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.7715	77.15%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5126	51.26%
Acute Oral Toxicity (c)	III	0.5317	53.17%
Estrogen receptor binding	+	0.5780	57.80%
Androgen receptor binding	+	0.5480	54.80%
Thyroid receptor binding	-	0.5265	52.65%
Glucocorticoid receptor binding	-	0.5335	53.35%
Aromatase binding	-	0.6125	61.25%
PPAR gamma	+	0.5689	56.89%
Honey bee toxicity	-	0.8309	83.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6238	62.38%
Fish aquatic toxicity	-	0.4665	46.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.26%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.82%	92.86%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.80%	85.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.41%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.66%	96.95%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.66%	92.12%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.34%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.77%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.60%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.80%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	81.50%	87.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.85%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.49%	92.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44584544
• LOTUS: LTS0272334
• wikiData: Q105345205