Benzyl 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate

Details

• Internal ID: 4b053965-260c-4dae-ab14-eef56542de7f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: benzyl 2,3-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate
• InChI: InChI=1S/C26H32O14/c27-9-15-17(29)19(31)21(33)25(38-15)37-14-8-4-7-13(24(35)36-11-12-5-2-1-3-6-12)23(14)40-26-22(34)20(32)18(30)16(10-28)39-26/h1-8,15-22,25-34H,9-11H2
• InChI Key: JMUYRUAMVIKJES-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₄
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.17920569 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -2.60
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8386	83.86%
Caco-2	-	0.9088	90.88%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6354	63.54%
OATP2B1 inhibitior	-	0.8407	84.07%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6785	67.85%
P-glycoprotein inhibitior	-	0.5404	54.04%
P-glycoprotein substrate	-	0.9277	92.77%
CYP3A4 substrate	+	0.5495	54.95%
CYP2C9 substrate	-	0.8033	80.33%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.9302	93.02%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9504	95.04%
CYP2C8 inhibition	+	0.5411	54.11%
CYP inhibitory promiscuity	-	0.7973	79.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6973	69.73%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9240	92.40%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7485	74.85%
Micronuclear	+	0.5033	50.33%
Hepatotoxicity	-	0.6944	69.44%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5696	56.96%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.7539	75.39%
Androgen receptor binding	+	0.5863	58.63%
Thyroid receptor binding	-	0.5221	52.21%
Glucocorticoid receptor binding	-	0.5834	58.34%
Aromatase binding	+	0.5597	55.97%
PPAR gamma	+	0.6555	65.55%
Honey bee toxicity	-	0.7705	77.05%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.7180	71.80%

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	96.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.07%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.22%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	92.15%	94.45%
CHEMBL3891	P07384	Calpain 1	91.92%	93.04%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.11%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	86.16%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.91%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.43%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.60%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.52%	91.11%

Plants that contains it

• Salacia chinensis

Cross-Links

• PubChem: 163004600
• LOTUS: LTS0018706
• wikiData: Q105131681