Xylobiose, >=90% (HPLC)

Details

• Internal ID: b5fb75b2-a686-40fa-9428-a984d176c5df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2,3,5-trihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxypentanal
• SMILES (Canonical): C1C(C(C(C(O1)OC(CO)C(C(C=O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC(CO)C(C(C=O)O)O)O)O)O
• InChI: InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2
• InChI Key: SQNRKWHRVIAKLP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₉
• Molecular Weight: 282.24 g/mol
• Exact Mass: 282.09508215 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -4.30
• Atomic LogP (AlogP): -4.28
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

• 657EA724-E48F-45FD-95AE-AFBA69E0EB60

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9186	91.86%
Caco-2	-	0.9161	91.61%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7319	73.19%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9660	96.60%
P-glycoprotein inhibitior	-	0.9268	92.68%
P-glycoprotein substrate	-	0.9014	90.14%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.9727	97.27%
CYP2C9 inhibition	-	0.9753	97.53%
CYP2C19 inhibition	-	0.9666	96.66%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.9707	97.07%
CYP2C8 inhibition	-	0.9296	92.96%
CYP inhibitory promiscuity	-	0.9768	97.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7437	74.37%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9797	97.97%
Skin irritation	-	0.8577	85.77%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	+	0.6222	62.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5064	50.64%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.7447	74.47%
skin sensitisation	-	0.9299	92.99%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8154	81.54%
Acute Oral Toxicity (c)	IV	0.6240	62.40%
Estrogen receptor binding	-	0.6553	65.53%
Androgen receptor binding	-	0.8199	81.99%
Thyroid receptor binding	-	0.5170	51.70%
Glucocorticoid receptor binding	-	0.4785	47.85%
Aromatase binding	-	0.6133	61.33%
PPAR gamma	-	0.6618	66.18%
Honey bee toxicity	-	0.7340	73.40%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.9267	92.67%

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	93.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.81%	86.92%
CHEMBL4040	P28482	MAP kinase ERK2	83.94%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.75%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.55%	92.78%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.05%	89.34%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.19%	98.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.13%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.01%	99.17%

Plants that contains it

• Cinnamomum verum

Cross-Links

• PubChem: 5107731
• LOTUS: LTS0120352
• wikiData: Q105258246