2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol

Details

• Internal ID: 18f89f0a-43f1-4535-bef3-334c606cfe05
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
• SMILES (Canonical): CCCCCCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O
• SMILES (Isomeric): CCCCCCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O
• InChI: InChI=1S/C17H32O10/c1-2-3-4-5-6-24-15-13(21)12(20)11(19)10(27-15)7-25-16-14(22)17(23,8-18)9-26-16/h10-16,18-23H,2-9H2,1H3
• InChI Key: RFTVPISLSLSNJX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₂O₁₀
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.19954721 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -2.15
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6661	66.61%
Caco-2	-	0.8032	80.32%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8141	81.41%
P-glycoprotein inhibitior	-	0.8182	81.82%
P-glycoprotein substrate	-	0.7788	77.88%
CYP3A4 substrate	+	0.6048	60.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8449	84.49%
CYP3A4 inhibition	-	0.9153	91.53%
CYP2C9 inhibition	-	0.8792	87.92%
CYP2C19 inhibition	-	0.8582	85.82%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.8964	89.64%
CYP2C8 inhibition	-	0.6325	63.25%
CYP inhibitory promiscuity	-	0.9486	94.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9294	92.94%
Skin irritation	-	0.7166	71.66%
Skin corrosion	-	0.9505	95.05%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7450	74.50%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.7448	74.48%
skin sensitisation	-	0.9221	92.21%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4581	45.81%
Acute Oral Toxicity (c)	III	0.4194	41.94%
Estrogen receptor binding	+	0.6251	62.51%
Androgen receptor binding	-	0.6321	63.21%
Thyroid receptor binding	+	0.5823	58.23%
Glucocorticoid receptor binding	+	0.5784	57.84%
Aromatase binding	+	0.7863	78.63%
PPAR gamma	+	0.6241	62.41%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5250	52.50%
Fish aquatic toxicity	-	0.3623	36.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.11%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.31%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.72%	92.86%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	91.79%	80.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.64%	97.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.15%	92.08%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.21%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.02%	95.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.92%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.65%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.05%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.80%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.58%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.92%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	81.82%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.22%	96.90%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.96%	92.32%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.53%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.17%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.00%	97.36%

Plants that contains it

• Campanula medium

Cross-Links

• PubChem: 14135410
• LOTUS: LTS0031378
• wikiData: Q105235632