[1-[[6-[[4,5-Dihydroxy-3-[3-(3-hydroxydecanoyloxy)decanoylamino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxydecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxodecan-3-yl] dodecanoate

Details

• Internal ID: ba554734-328b-481e-b3e4-f839bf9c411f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars
• IUPAC Name: [1-[[6-[[4,5-dihydroxy-3-[3-(3-hydroxydecanoyloxy)decanoylamino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-(3-hydroxydecanoyloxy)-2-phosphonooxyoxan-3-yl]amino]-1-oxodecan-3-yl] dodecanoate
• InChI: InChI=1S/C64H119N2O21P/c1-6-11-16-21-22-23-24-29-34-39-54(72)82-48(37-32-27-19-14-9-4)42-53(71)66-58-62(86-56(74)41-47(69)36-31-26-18-13-8-3)60(76)51(85-64(58)87-88(78,79)80)45-81-63-57(61(77)59(75)50(44-67)84-63)65-52(70)43-49(38-33-28-20-15-10-5)83-55(73)40-46(68)35-30-25-17-12-7-2/h46-51,57-64,67-69,75-77H,6-45H2,1-5H3,(H,65,70)(H,66,71)(H2,78,79,80)
• InChI Key: MNZSQEOUUWNMGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₁₉N₂O₂₁P
• Molecular Weight: 1283.60 g/mol
• Exact Mass: 1282.80429581 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 12.00
• Atomic LogP (AlogP): 8.99
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 53

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	-	0.8593	85.93%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6624	66.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8059	80.59%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9591	95.91%
P-glycoprotein inhibitior	+	0.7392	73.92%
P-glycoprotein substrate	+	0.6423	64.23%
CYP3A4 substrate	+	0.7102	71.02%
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	+	0.5822	58.22%
CYP inhibitory promiscuity	-	0.9223	92.23%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5813	58.13%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.8983	89.83%
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	+	0.7749	77.49%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5482	54.82%
skin sensitisation	-	0.8546	85.46%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.9171	91.71%
Acute Oral Toxicity (c)	III	0.5792	57.92%
Estrogen receptor binding	+	0.8035	80.35%
Androgen receptor binding	+	0.6796	67.96%
Thyroid receptor binding	+	0.5322	53.22%
Glucocorticoid receptor binding	+	0.7012	70.12%
Aromatase binding	+	0.6197	61.97%
PPAR gamma	+	0.7529	75.29%
Honey bee toxicity	-	0.6894	68.94%
Biodegradation	-	0.7250	72.50%
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	99.20%	97.29%
CHEMBL5255	O00206	Toll-like receptor 4	99.00%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.22%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.53%	96.61%
CHEMBL299	P17252	Protein kinase C alpha	91.51%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.36%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.65%	97.25%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	90.23%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	89.77%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.54%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.44%	94.45%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.35%	82.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.70%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.30%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.27%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.14%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.98%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.75%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	86.45%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.14%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.88%	99.23%
CHEMBL3776	Q14790	Caspase-8	82.82%	97.06%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.61%	96.21%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.31%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.15%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.15%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.03%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.45%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	80.98%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.68%	95.17%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.23%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163062994
• LOTUS: LTS0048381
• wikiData: Q104171903