N-[(E,2S,3R,14R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide

Details

• Internal ID: 6aec5401-804e-409a-9d73-9fbaf683af00
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: N-[(E,2S,3R,14R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide
• InChI: InChI=1S/C45H87NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-41(49)46-38(36-53-45-44(52)43(51)42(50)40(35-47)54-45)39(48)33-30-27-24-22-21-23-26-29-32-37(3)5-2/h30,33,37-40,42-45,47-48,50-52H,4-29,31-32,34-36H2,1-3H3,(H,46,49)/b33-30+/t37-,38+,39-,40-,42-,43+,44-,45-/m1/s1
• InChI Key: ISHCELWYNXDHHK-VAGRYFKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₈₇NO₈
• Molecular Weight: 770.20 g/mol
• Exact Mass: 769.64316873 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: 13.70
• Atomic LogP (AlogP): 9.19
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5579	55.79%
Caco-2	-	0.8592	85.92%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7374	73.74%
OATP2B1 inhibitior	-	0.5638	56.38%
OATP1B1 inhibitior	+	0.8101	81.01%
OATP1B3 inhibitior	+	0.9155	91.55%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7827	78.27%
P-glycoprotein inhibitior	+	0.6723	67.23%
P-glycoprotein substrate	-	0.6055	60.55%
CYP3A4 substrate	+	0.6506	65.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.5284	52.84%
CYP2C9 inhibition	-	0.9197	91.97%
CYP2C19 inhibition	-	0.8796	87.96%
CYP2D6 inhibition	-	0.8274	82.74%
CYP1A2 inhibition	-	0.8911	89.11%
CYP2C8 inhibition	-	0.6215	62.15%
CYP inhibitory promiscuity	-	0.8725	87.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6923	69.23%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.7561	75.61%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7130	71.30%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.8830	88.30%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5195	51.95%
Acute Oral Toxicity (c)	III	0.6765	67.65%
Estrogen receptor binding	+	0.7627	76.27%
Androgen receptor binding	-	0.5930	59.30%
Thyroid receptor binding	-	0.6286	62.86%
Glucocorticoid receptor binding	-	0.5117	51.17%
Aromatase binding	+	0.5719	57.19%
PPAR gamma	+	0.6253	62.53%
Honey bee toxicity	-	0.8641	86.41%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5366	53.66%
Fish aquatic toxicity	-	0.4132	41.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.23%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.20%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	97.91%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.11%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.96%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.19%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	94.97%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.12%	96.47%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.36%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.11%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.13%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.09%	96.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.96%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.53%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.38%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.18%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.13%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.00%	94.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.68%	92.88%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	86.62%	92.32%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.91%	95.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.90%	95.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.66%	91.81%
CHEMBL2514	O95665	Neurotensin receptor 2	85.06%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.77%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	84.74%	98.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.89%	96.61%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.89%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.51%	97.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.33%	89.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.22%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.04%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.38%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.10%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.35%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162961241
• LOTUS: LTS0222527
• wikiData: Q104664620