[3,4,5-Trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: e0e488a1-dacb-4241-90cc-5eb79f56a51c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C21H24O11/c22-6-5-10-1-3-12(4-2-10)31-21-19(28)18(27)17(26)15(32-21)9-30-20(29)11-7-13(23)16(25)14(24)8-11/h1-4,7-8,15,17-19,21-28H,5-6,9H2
• InChI Key: RSRYGNXPKBDNFQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₁₁
• Molecular Weight: 452.40 g/mol
• Exact Mass: 452.13186158 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.62
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7483	74.83%
Caco-2	-	0.8478	84.78%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6941	69.41%
OATP2B1 inhibitior	-	0.5746	57.46%
OATP1B1 inhibitior	+	0.7517	75.17%
OATP1B3 inhibitior	+	0.9084	90.84%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7599	75.99%
P-glycoprotein inhibitior	-	0.5855	58.55%
P-glycoprotein substrate	-	0.8689	86.89%
CYP3A4 substrate	+	0.5803	58.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8440	84.40%
CYP3A4 inhibition	-	0.8947	89.47%
CYP2C9 inhibition	-	0.7536	75.36%
CYP2C19 inhibition	-	0.9089	90.89%
CYP2D6 inhibition	-	0.9150	91.50%
CYP1A2 inhibition	-	0.9103	91.03%
CYP2C8 inhibition	+	0.7208	72.08%
CYP inhibitory promiscuity	-	0.8871	88.71%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7165	71.65%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.8326	83.26%
Skin irritation	-	0.8256	82.56%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7211	72.11%
Micronuclear	-	0.6267	62.67%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8443	84.43%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9613	96.13%
Acute Oral Toxicity (c)	III	0.6992	69.92%
Estrogen receptor binding	+	0.7406	74.06%
Androgen receptor binding	+	0.6749	67.49%
Thyroid receptor binding	+	0.5243	52.43%
Glucocorticoid receptor binding	+	0.6173	61.73%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7130	71.30%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6950	69.50%
Fish aquatic toxicity	-	0.4472	44.72%

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	99.19%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.16%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.69%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.50%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.39%	86.33%
CHEMBL3194	P02766	Transthyretin	89.69%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.59%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.54%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	88.32%	91.49%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.29%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.79%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	86.06%	95.93%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.99%	83.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.91%	96.95%
CHEMBL4208	P20618	Proteasome component C5	84.34%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.95%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.65%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.27%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.86%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.72%	95.64%
CHEMBL2581	P07339	Cathepsin D	80.84%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.25%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14428079
• LOTUS: LTS0183483
• wikiData: Q105244845