N-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadec-6-en-2-yl]-2-hydroxydocosanamide

Details

• Internal ID: ab41df37-7697-4f85-9ae9-a539499ab2a7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
• IUPAC Name: N-[1-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadec-6-en-2-yl]-2-hydroxydocosanamide
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(C(CC=CCCCCCCCCCCC)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(C(CC=CCCCCCCCCCCC)O)O)O
• InChI: InChI=1S/C48H92N2O10/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(54)47(58)50-39(37-59-48-43(49-38(3)52)46(57)45(56)42(36-51)60-48)44(55)40(53)34-32-30-28-26-24-17-15-13-11-9-7-5-2/h30,32,39-46,48,51,53-57H,4-29,31,33-37H2,1-3H3,(H,49,52)(H,50,58)
• InChI Key: WBTIQEFPWJUGBJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₉₂N₂O₁₀
• Molecular Weight: 857.30 g/mol
• Exact Mass: 856.67519714 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 12.60
• Atomic LogP (AlogP): 7.81
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8289	82.89%
Caco-2	-	0.8644	86.44%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7496	74.96%
OATP2B1 inhibitior	-	0.5691	56.91%
OATP1B1 inhibitior	+	0.7373	73.73%
OATP1B3 inhibitior	+	0.9105	91.05%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9007	90.07%
P-glycoprotein inhibitior	+	0.7013	70.13%
P-glycoprotein substrate	+	0.5318	53.18%
CYP3A4 substrate	+	0.6861	68.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.5542	55.42%
CYP2C9 inhibition	-	0.9369	93.69%
CYP2C19 inhibition	-	0.9211	92.11%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.9513	95.13%
CYP2C8 inhibition	-	0.5683	56.83%
CYP inhibitory promiscuity	-	0.9372	93.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6790	67.90%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9078	90.78%
Skin irritation	-	0.7672	76.72%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6598	65.98%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6818	68.18%
skin sensitisation	-	0.8870	88.70%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.6696	66.96%
Acute Oral Toxicity (c)	III	0.6704	67.04%
Estrogen receptor binding	+	0.7712	77.12%
Androgen receptor binding	+	0.5464	54.64%
Thyroid receptor binding	-	0.5864	58.64%
Glucocorticoid receptor binding	+	0.5590	55.90%
Aromatase binding	+	0.6032	60.32%
PPAR gamma	+	0.6730	67.30%
Honey bee toxicity	-	0.8263	82.63%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5595	55.95%
Fish aquatic toxicity	+	0.7412	74.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	99.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.82%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.78%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	98.05%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.34%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.72%	92.86%
CHEMBL3401	O75469	Pregnane X receptor	93.58%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	93.35%	92.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.15%	97.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.01%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.00%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.48%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.36%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.20%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.56%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.45%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.43%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.98%	92.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.79%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.61%	89.50%
CHEMBL256	P0DMS8	Adenosine A3 receptor	84.31%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.07%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.24%	82.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.24%	96.90%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.06%	95.58%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.18%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.51%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	81.38%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.35%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.08%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.84%	98.75%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.72%	94.66%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.21%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74833287
• LOTUS: LTS0193811
• wikiData: Q105301033