[3-Hexadecoxy-2-(3,4,5-trihydroxyoxan-2-yl)oxypropyl] acetate

Details

• Internal ID: 2a73299f-ab40-4c83-9125-31d3ff5c6b0c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [3-hexadecoxy-2-(3,4,5-trihydroxyoxan-2-yl)oxypropyl] acetate
• SMILES (Canonical): CCCCCCCCCCCCCCCCOCC(COC(=O)C)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCOCC(COC(=O)C)OC1C(C(C(CO1)O)O)O
• InChI: InChI=1S/C26H50O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31-18-22(19-32-21(2)27)34-26-25(30)24(29)23(28)20-33-26/h22-26,28-30H,3-20H2,1-2H3
• InChI Key: UZWHSLHUBOMECU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₅₀O₈
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.35056855 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5208	52.08%
Caco-2	-	0.8235	82.35%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8097	80.97%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9096	90.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6825	68.25%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7041	70.41%
CYP3A4 substrate	+	0.6261	62.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.7448	74.48%
CYP2C9 inhibition	-	0.9100	91.00%
CYP2C19 inhibition	-	0.8204	82.04%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.8944	89.44%
CYP2C8 inhibition	-	0.8065	80.65%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7314	73.14%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8446	84.46%
Skin irritation	-	0.7907	79.07%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	-	0.6633	66.33%
Human Ether-a-go-go-Related Gene inhibition	-	0.5174	51.74%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7073	70.73%
skin sensitisation	-	0.8730	87.30%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6009	60.09%
Acute Oral Toxicity (c)	III	0.6166	61.66%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6930	69.30%
Thyroid receptor binding	-	0.7606	76.06%
Glucocorticoid receptor binding	-	0.7168	71.68%
Aromatase binding	-	0.5412	54.12%
PPAR gamma	+	0.5381	53.81%
Honey bee toxicity	-	0.9181	91.81%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6508	65.08%
Fish aquatic toxicity	+	0.7792	77.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.75%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.76%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.38%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.37%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.03%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.13%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	89.28%	92.50%
CHEMBL4040	P28482	MAP kinase ERK2	89.13%	83.82%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.75%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.01%	98.75%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	85.17%	80.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.77%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.98%	94.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.93%	97.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.85%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.46%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.06%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.05%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.11%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.56%	97.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.55%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.52%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74421489
• LOTUS: LTS0194418
• wikiData: Q105282511