2-[2-(3-Hydroxy-4-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 8ae7ad61-43fe-43c7-96f6-0c73970df4f5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C15H22O8/c1-21-10-3-2-8(6-9(10)17)4-5-22-15-14(20)13(19)12(18)11(7-16)23-15/h2-3,6,11-20H,4-5,7H2,1H3
• InChI Key: IPGFFEDFAKPWEK-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: -0.50
• Atomic LogP (AlogP): -1.24
• 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	-	0.8327	83.27%
Caco-2	-	0.6957	69.57%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7358	73.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8980	89.80%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9227	92.27%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.8160	81.60%
CYP3A4 substrate	+	0.5280	52.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7717	77.17%
CYP3A4 inhibition	-	0.9226	92.26%
CYP2C9 inhibition	-	0.6732	67.32%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.9198	91.98%
CYP1A2 inhibition	-	0.8398	83.98%
CYP2C8 inhibition	+	0.6193	61.93%
CYP inhibitory promiscuity	-	0.7149	71.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6654	66.54%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9323	93.23%
Skin irritation	-	0.8150	81.50%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5266	52.66%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8591	85.91%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7673	76.73%
Acute Oral Toxicity (c)	III	0.7761	77.61%
Estrogen receptor binding	-	0.7431	74.31%
Androgen receptor binding	-	0.6797	67.97%
Thyroid receptor binding	+	0.5890	58.90%
Glucocorticoid receptor binding	-	0.6127	61.27%
Aromatase binding	-	0.6578	65.78%
PPAR gamma	-	0.7087	70.87%
Honey bee toxicity	-	0.8231	82.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	-	0.7649	76.49%

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	97.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.93%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.60%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.43%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.29%	95.89%
CHEMBL3194	P02766	Transthyretin	85.72%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.21%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	85.01%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.33%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.04%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.35%	95.89%

Plants that contains it

• Scutellaria prostrata

Cross-Links

• PubChem: 14413441
• LOTUS: LTS0114098
• wikiData: Q105117233