a-L-Arabinofuranosyl-(1->3)-b-D-xylopyranosyl-(1->4)-D-xylose

Details

• Internal ID: 2f097e5e-5b8e-4b08-bcd5-a60443b80e2f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 5-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol
• SMILES (Canonical): C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)OC3C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)OC3C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C15H26O13/c16-1-5-7(18)10(21)15(26-5)28-12-4(17)2-25-14(11(12)22)27-6-3-24-13(23)9(20)8(6)19/h4-23H,1-3H2
• InChI Key: FUDXMJHOJWYSEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₁₃
• Molecular Weight: 414.36 g/mol
• Exact Mass: 414.13734088 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -5.66
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

• CHEBI:173288
• 5-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxyoxane-2,3,4-triol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9379	93.79%
Caco-2	-	0.8873	88.73%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6611	66.11%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9010	90.10%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9246	92.46%
P-glycoprotein inhibitior	-	0.9047	90.47%
P-glycoprotein substrate	-	0.9044	90.44%
CYP3A4 substrate	+	0.5641	56.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9410	94.10%
CYP2C9 inhibition	-	0.9452	94.52%
CYP2C19 inhibition	-	0.9027	90.27%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.9373	93.73%
CYP2C8 inhibition	-	0.8565	85.65%
CYP inhibitory promiscuity	-	0.8557	85.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6338	63.38%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9239	92.39%
Skin irritation	-	0.8733	87.33%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7408	74.08%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.9453	94.53%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.8251	82.51%
Acute Oral Toxicity (c)	IV	0.4622	46.22%
Estrogen receptor binding	-	0.6610	66.10%
Androgen receptor binding	-	0.7231	72.31%
Thyroid receptor binding	+	0.7074	70.74%
Glucocorticoid receptor binding	-	0.6360	63.60%
Aromatase binding	+	0.7181	71.81%
PPAR gamma	+	0.5511	55.11%
Honey bee toxicity	-	0.6108	61.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.8829	88.29%

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	95.79%	91.11%
CHEMBL3589	P55263	Adenosine kinase	93.56%	98.05%
CHEMBL226	P30542	Adenosine A1 receptor	90.50%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.84%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.26%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.19%	91.24%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.83%	95.83%

Plants that contains it

• Litsea monopetala

Cross-Links

• PubChem: 78382559
• LOTUS: LTS0115324
• wikiData: Q105001621