[2-[[5-(3-Decanoyloxydodecanoylamino)-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-3-(3-dodecanoyloxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-hydroxydodecanoate

Details

• Internal ID: f2a29b96-0016-47dc-a52f-b7d274157953
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars
• IUPAC Name: [2-[[5-(3-decanoyloxydodecanoylamino)-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-3-(3-dodecanoyloxydodecanoylamino)-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] 3-hydroxydodecanoate
• InChI: InChI=1S/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)
• InChI Key: MUSMANHMXROOTP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₀H₁₃₂N₂O₂₃P₂
• Molecular Weight: 1431.70 g/mol
• Exact Mass: 1430.86961246 g/mol
• Topological Polar Surface Area (TPSA): 379.00 Ų
• XlogP: 14.90
• Atomic LogP (AlogP): 12.47
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 61

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8983	89.83%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6624	66.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8266	82.66%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9686	96.86%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.6562	65.62%
CYP3A4 substrate	+	0.7120	71.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	+	0.5419	54.19%
CYP2C9 inhibition	-	0.8394	83.94%
CYP2C19 inhibition	-	0.8055	80.55%
CYP2D6 inhibition	-	0.8899	88.99%
CYP1A2 inhibition	-	0.8684	86.84%
CYP2C8 inhibition	+	0.5796	57.96%
CYP inhibitory promiscuity	-	0.9223	92.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5813	58.13%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.7653	76.53%
Skin corrosion	-	0.9212	92.12%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7981	79.81%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.6107	61.07%
skin sensitisation	-	0.8546	85.46%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.9117	91.17%
Acute Oral Toxicity (c)	III	0.5792	57.92%
Estrogen receptor binding	+	0.7978	79.78%
Androgen receptor binding	+	0.6508	65.08%
Thyroid receptor binding	+	0.5577	55.77%
Glucocorticoid receptor binding	+	0.6652	66.52%
Aromatase binding	+	0.6191	61.91%
PPAR gamma	+	0.7415	74.15%
Honey bee toxicity	-	0.6948	69.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5572	55.72%
Fish aquatic toxicity	+	0.8495	84.95%

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	99.39%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	99.10%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.34%	92.86%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.32%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	91.41%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.70%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.37%	96.61%
CHEMBL299	P17252	Protein kinase C alpha	90.34%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.72%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.54%	93.56%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	89.47%	80.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.72%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.35%	82.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.61%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.36%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.30%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.90%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.59%	95.17%
CHEMBL2996	Q05655	Protein kinase C delta	86.58%	97.79%
CHEMBL3776	Q14790	Caspase-8	85.04%	97.06%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.00%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.79%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.71%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.70%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.48%	99.23%
CHEMBL2514	O95665	Neurotensin receptor 2	82.20%	100.00%
CHEMBL256	P0DMS8	Adenosine A3 receptor	82.00%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.87%	89.05%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.51%	85.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	80.89%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.21%	92.08%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.08%	94.01%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163069776
• LOTUS: LTS0238307
• wikiData: Q104172082