Xyl(b1-6)Glc(b)-O-Ph(2-OH)

Details

• Internal ID: b313a7d0-2958-457c-80aa-807169144829
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-(2-hydroxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=CC=C3O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3O)O)O)O)O)O)O
• InChI: InChI=1S/C17H24O11/c18-7-3-1-2-4-9(7)27-17-15(24)13(22)12(21)10(28-17)6-26-16-14(23)11(20)8(19)5-25-16/h1-4,8,10-24H,5-6H2/t8-,10-,11+,12-,13+,14-,15-,16+,17-/m1/s1
• InChI Key: NOUKECIOLFROLB-NDVNSRIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₁₁
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.13186158 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -2.97
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8291	82.91%
Caco-2	-	0.8396	83.96%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6490	64.90%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8603	86.03%
P-glycoprotein inhibitior	-	0.8889	88.89%
P-glycoprotein substrate	-	0.8784	87.84%
CYP3A4 substrate	+	0.5238	52.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8036	80.36%
CYP3A4 inhibition	-	0.9366	93.66%
CYP2C9 inhibition	-	0.9288	92.88%
CYP2C19 inhibition	-	0.9170	91.70%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	-	0.9337	93.37%
CYP2C8 inhibition	-	0.6908	69.08%
CYP inhibitory promiscuity	-	0.9023	90.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6472	64.72%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.9193	91.93%
Skin irritation	-	0.8264	82.64%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6020	60.20%
Micronuclear	-	0.6067	60.67%
Hepatotoxicity	-	0.8083	80.83%
skin sensitisation	-	0.8291	82.91%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8701	87.01%
Acute Oral Toxicity (c)	III	0.6818	68.18%
Estrogen receptor binding	-	0.5159	51.59%
Androgen receptor binding	-	0.7749	77.49%
Thyroid receptor binding	+	0.6915	69.15%
Glucocorticoid receptor binding	-	0.7212	72.12%
Aromatase binding	+	0.6858	68.58%
PPAR gamma	+	0.7327	73.27%
Honey bee toxicity	-	0.8752	87.52%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.6478	64.78%

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	99.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.87%	89.62%
CHEMBL226	P30542	Adenosine A1 receptor	90.85%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.01%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.87%	96.61%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.35%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.45%	86.33%

Plants that contains it

• Alangium chinense

Cross-Links

• PubChem: 10787388
• LOTUS: LTS0020860
• wikiData: Q105182812