CID 139587326

Details

• Internal ID: a54fbca6-ad46-4427-a1c8-a385629f11a8
• Taxonomy: Lipids and lipid-like molecules > Sphingolipids > Phosphosphingolipids
• IUPAC Name: [(1S,2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2S,3S)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] hydrogen phosphate
• InChI: InChI=1S/C54H107N2O17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(59)53(67)56-39(44(60)40(58)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-50(66)48(64)47(63)49(65)51(52)72-54-43(55)46(62)45(61)42(37-57)71-54/h39-52,54,57-66H,3-38,55H2,1-2H3,(H,56,67)(H,68,69)/t39-,40?,41?,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52-,54+/m0/s1
• InChI Key: VIBYLRIMEBYIES-YEYKLKAWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₁₀₇N₂O₁₇P
• Molecular Weight: 1087.40 g/mol
• Exact Mass: 1086.73073695 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 5.97
• H-Bond Acceptor: 17
• H-Bond Donor: 13
• Rotatable Bonds: 46

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8741	87.41%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.5854	58.54%
OATP2B1 inhibitior	-	0.5750	57.50%
OATP1B1 inhibitior	+	0.8744	87.44%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6671	66.71%
P-glycoprotein inhibitior	+	0.7162	71.62%
P-glycoprotein substrate	+	0.5956	59.56%
CYP3A4 substrate	+	0.6931	69.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	-	0.5946	59.46%
CYP2C9 inhibition	-	0.8600	86.00%
CYP2C19 inhibition	-	0.7821	78.21%
CYP2D6 inhibition	-	0.8841	88.41%
CYP1A2 inhibition	-	0.8648	86.48%
CYP2C8 inhibition	-	0.5986	59.86%
CYP inhibitory promiscuity	-	0.9147	91.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5810	58.10%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.9010	90.10%
Skin irritation	-	0.7670	76.70%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7100	71.00%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.7437	74.37%
skin sensitisation	-	0.8541	85.41%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5222	52.22%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.8046	80.46%
Androgen receptor binding	+	0.5757	57.57%
Thyroid receptor binding	-	0.5075	50.75%
Glucocorticoid receptor binding	+	0.6347	63.47%
Aromatase binding	+	0.6655	66.55%
PPAR gamma	+	0.7119	71.19%
Honey bee toxicity	-	0.7514	75.14%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5117	51.17%
Fish aquatic toxicity	+	0.8202	82.02%

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	99.73%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	99.38%	83.82%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	98.46%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.27%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.03%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.48%	95.58%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.27%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	93.94%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.11%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	92.93%	94.73%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.63%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.70%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	91.46%	94.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.90%	98.05%
CHEMBL2885	P07451	Carbonic anhydrase III	89.51%	87.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.72%	85.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.59%	91.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.59%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.51%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.48%	94.45%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	87.64%	80.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.55%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.95%	97.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.34%	94.01%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.17%	96.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.62%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.52%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	82.87%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	82.67%	98.03%
CHEMBL4333	P21453	Sphingosine 1-phosphate receptor Edg-1	82.65%	96.99%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.96%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.47%	91.81%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.45%	95.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.91%	82.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.47%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587326
• LOTUS: LTS0192951
• wikiData: Q77563339