Benzyl beta-d-glucopyranoside-2-sulfate

Details

• Internal ID: 3bf3e151-b6af-4fac-b165-0616c4b71076
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] hydrogen sulfate
• InChI: InChI=1S/C13H18O9S/c14-6-9-10(15)11(16)12(22-23(17,18)19)13(21-9)20-7-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11+,12-,13-/m1/s1
• InChI Key: DJHHBSPGOCXCJI-UJPOAAIJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₉S
• Molecular Weight: 350.34 g/mol
• Exact Mass: 350.06715332 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.17
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8846	88.46%
Caco-2	-	0.7636	76.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5246	52.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9303	93.03%
P-glycoprotein inhibitior	-	0.8607	86.07%
P-glycoprotein substrate	-	0.9621	96.21%
CYP3A4 substrate	-	0.5406	54.06%
CYP2C9 substrate	-	0.8085	80.85%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.9685	96.85%
CYP2C9 inhibition	-	0.8195	81.95%
CYP2C19 inhibition	-	0.8130	81.30%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	-	0.7949	79.49%
CYP2C8 inhibition	-	0.7578	75.78%
CYP inhibitory promiscuity	-	0.9194	91.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5812	58.12%
Carcinogenicity (trinary)	Non-required	0.6069	60.69%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.9677	96.77%
Skin irritation	-	0.7975	79.75%
Skin corrosion	-	0.8701	87.01%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4777	47.77%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.6699	66.99%
skin sensitisation	-	0.8020	80.20%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8312	83.12%
Acute Oral Toxicity (c)	III	0.5662	56.62%
Estrogen receptor binding	-	0.6248	62.48%
Androgen receptor binding	+	0.6449	64.49%
Thyroid receptor binding	-	0.6283	62.83%
Glucocorticoid receptor binding	-	0.6055	60.55%
Aromatase binding	-	0.7441	74.41%
PPAR gamma	-	0.6016	60.16%
Honey bee toxicity	-	0.7985	79.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.7969	79.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.56%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.45%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	90.08%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.29%	95.83%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.73%	88.00%
CHEMBL3891	P07384	Calpain 1	80.66%	93.04%

Plants that contains it

• Salvadora persica

Cross-Links

• PubChem: 178723
• LOTUS: LTS0024532
• wikiData: Q104982197