Xyl(b1-6)Glc(b)-O-iPr

Details

• Internal ID: 2141f5a6-d8d8-4db4-bee2-a4d742dc43fd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5S,6R)-2-propan-2-yloxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC(C)OC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O
• SMILES (Isomeric): CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O
• InChI: InChI=1S/C14H26O10/c1-5(2)23-14-12(20)10(18)9(17)7(24-14)4-22-13-11(19)8(16)6(15)3-21-13/h5-20H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-,12-,13+,14-/m1/s1
• InChI Key: BPIRJCXWOHGVJV-HCDYWNEASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₁₀
• Molecular Weight: 354.35 g/mol
• Exact Mass: 354.15259702 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -3.33
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8978	89.78%
Caco-2	-	0.8801	88.01%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7960	79.60%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9399	93.99%
P-glycoprotein inhibitior	-	0.9004	90.04%
P-glycoprotein substrate	-	0.9026	90.26%
CYP3A4 substrate	+	0.5062	50.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8431	84.31%
CYP3A4 inhibition	-	0.9766	97.66%
CYP2C9 inhibition	-	0.9420	94.20%
CYP2C19 inhibition	-	0.9419	94.19%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.9495	94.95%
CYP2C8 inhibition	-	0.9438	94.38%
CYP inhibitory promiscuity	-	0.9557	95.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7121	71.21%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9586	95.86%
Skin irritation	-	0.8830	88.30%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5482	54.82%
Micronuclear	-	0.7526	75.26%
Hepatotoxicity	-	0.7725	77.25%
skin sensitisation	-	0.9230	92.30%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.8627	86.27%
Acute Oral Toxicity (c)	III	0.6142	61.42%
Estrogen receptor binding	-	0.7462	74.62%
Androgen receptor binding	-	0.8404	84.04%
Thyroid receptor binding	+	0.6820	68.20%
Glucocorticoid receptor binding	-	0.7503	75.03%
Aromatase binding	+	0.6264	62.64%
PPAR gamma	+	0.5171	51.71%
Honey bee toxicity	-	0.8384	83.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.6194	61.94%

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	96.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.30%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.89%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.62%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.53%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	83.88%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.34%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.31%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	83.22%	94.73%
CHEMBL5957	P21589	5'-nucleotidase	81.28%	97.78%

Plants that contains it

• Passiflora morifolia
• Piper retrofractum

Cross-Links

• PubChem: 118711818
• NPASS: NPC303727
• LOTUS: LTS0188782
• wikiData: Q104942377