2-[4-(2-Hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 4ef51c3f-073f-4c47-90d0-98f4bd8484fd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C15H22O8/c1-21-10-6-8(4-5-16)2-3-9(10)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-3,6,11-20H,4-5,7H2,1H3
• InChI Key: ZZDVZVBAZHPHLY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₈
• Molecular Weight: 330.33 g/mol
• Exact Mass: 330.13146766 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.59
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7882	78.82%
Caco-2	-	0.7469	74.69%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6739	67.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7466	74.66%
P-glycoprotein inhibitior	-	0.9165	91.65%
P-glycoprotein substrate	-	0.7939	79.39%
CYP3A4 substrate	+	0.5364	53.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7653	76.53%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.8199	81.99%
CYP2C19 inhibition	-	0.8978	89.78%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.8625	86.25%
CYP2C8 inhibition	+	0.7079	70.79%
CYP inhibitory promiscuity	-	0.8538	85.38%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6816	68.16%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9699	96.99%
Skin irritation	-	0.7924	79.24%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6903	69.03%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8482	84.82%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7889	78.89%
Acute Oral Toxicity (c)	III	0.7900	79.00%
Estrogen receptor binding	-	0.7437	74.37%
Androgen receptor binding	-	0.7201	72.01%
Thyroid receptor binding	-	0.5106	51.06%
Glucocorticoid receptor binding	-	0.6403	64.03%
Aromatase binding	-	0.6664	66.64%
PPAR gamma	+	0.5689	56.89%
Honey bee toxicity	-	0.8281	82.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6949	69.49%
Fish aquatic toxicity	-	0.8287	82.87%

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	97.57%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.42%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.59%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.34%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.67%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.97%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.27%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	83.88%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	82.88%	90.20%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.31%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.27%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.53%	92.94%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.30%	97.50%

Plants that contains it

• Saussurea medusa

Cross-Links

• PubChem: 74124623
• LOTUS: LTS0066326
• wikiData: Q105386710