(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2-hydroxyphenyl)ethoxy]oxane-3,4,5-triol

Details

• Internal ID: 6a96cffc-6e37-42e1-86cd-320229f8b13d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-3-1-2-4-9(8)16/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
• InChI Key: ZYGRMYIEMYKEIT-RKQHYHRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₇
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -1.25
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8436	84.36%
Caco-2	-	0.7618	76.18%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7299	72.99%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9556	95.56%
P-glycoprotein inhibitior	-	0.9388	93.88%
P-glycoprotein substrate	-	0.9577	95.77%
CYP3A4 substrate	-	0.5228	52.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7901	79.01%
CYP3A4 inhibition	-	0.9219	92.19%
CYP2C9 inhibition	-	0.5619	56.19%
CYP2C19 inhibition	-	0.8088	80.88%
CYP2D6 inhibition	-	0.9125	91.25%
CYP1A2 inhibition	-	0.8928	89.28%
CYP2C8 inhibition	-	0.6264	62.64%
CYP inhibitory promiscuity	-	0.7349	73.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6461	64.61%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8715	87.15%
Skin irritation	-	0.8147	81.47%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6160	61.60%
Micronuclear	-	0.7141	71.41%
Hepatotoxicity	-	0.8824	88.24%
skin sensitisation	-	0.8061	80.61%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6158	61.58%
Acute Oral Toxicity (c)	III	0.6673	66.73%
Estrogen receptor binding	-	0.7934	79.34%
Androgen receptor binding	-	0.5298	52.98%
Thyroid receptor binding	-	0.5270	52.70%
Glucocorticoid receptor binding	-	0.6039	60.39%
Aromatase binding	-	0.6919	69.19%
PPAR gamma	+	0.5971	59.71%
Honey bee toxicity	-	0.8097	80.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6292	62.92%

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	99.29%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.88%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.46%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.77%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.76%	94.23%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.26%	96.37%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.91%	94.00%

Plants that contains it

• Oxyanthus speciosus

Cross-Links

• PubChem: 50939652
• LOTUS: LTS0106592
• wikiData: Q105386129