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

Details

• Internal ID: 9c43914f-829e-45bc-8dd5-a5d7f2512e19
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: methyl 2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate
• InChI: InChI=1S/C14H18O10/c1-23-14(22)8-5(17)2-4(16)7(10(8)19)13-12(21)11(20)9(18)6(3-15)24-13/h2,6,9,11-13,15-21H,3H2,1H3
• InChI Key: VUPFWWLISUWDFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₁₀
• Molecular Weight: 346.29 g/mol
• Exact Mass: 346.08999677 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.90
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6417	64.17%
Caco-2	-	0.9264	92.64%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7236	72.36%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.6855	68.55%
OATP1B3 inhibitior	+	0.9524	95.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.9167	91.67%
P-glycoprotein substrate	-	0.8835	88.35%
CYP3A4 substrate	+	0.5265	52.65%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	-	0.8865	88.65%
CYP2C9 inhibition	-	0.8591	85.91%
CYP2C19 inhibition	-	0.9070	90.70%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.9085	90.85%
CYP2C8 inhibition	-	0.6815	68.15%
CYP inhibitory promiscuity	-	0.6280	62.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7355	73.55%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8609	86.09%
Skin irritation	-	0.8151	81.51%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.5674	56.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.3674	36.74%
Micronuclear	+	0.5433	54.33%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7013	70.13%
Acute Oral Toxicity (c)	III	0.7477	74.77%
Estrogen receptor binding	-	0.4772	47.72%
Androgen receptor binding	-	0.5347	53.47%
Thyroid receptor binding	-	0.5529	55.29%
Glucocorticoid receptor binding	+	0.6172	61.72%
Aromatase binding	-	0.5326	53.26%
PPAR gamma	-	0.4838	48.38%
Honey bee toxicity	-	0.9221	92.21%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.4575	45.75%

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	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.54%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.81%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.90%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.47%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.11%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.39%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%

Plants that contains it

• Ulmus wallichiana

Cross-Links

• PubChem: 56661005
• LOTUS: LTS0100890
• wikiData: Q105297351