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

Details

• Internal ID: 9ce6439f-e303-40c5-a1db-de4a28fc3d89
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[2-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C13H18O8/c14-4-6-2-1-3-7(16)12(6)21-13-11(19)10(18)9(17)8(5-15)20-13/h1-3,8-11,13-19H,4-5H2
• InChI Key: QHQPAWAPIKTLIR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₈
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.10016753 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.94
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8479	84.79%
Caco-2	-	0.9221	92.21%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6134	61.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9616	96.16%
P-glycoprotein inhibitior	-	0.9324	93.24%
P-glycoprotein substrate	-	0.9524	95.24%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8139	81.39%
CYP3A4 inhibition	-	0.9171	91.71%
CYP2C9 inhibition	-	0.8562	85.62%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.9206	92.06%
CYP1A2 inhibition	-	0.9288	92.88%
CYP2C8 inhibition	-	0.7475	74.75%
CYP inhibitory promiscuity	-	0.6802	68.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6366	63.66%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9023	90.23%
Skin irritation	-	0.8355	83.55%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6327	63.27%
Micronuclear	-	0.6082	60.82%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8164	81.64%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7574	75.74%
Acute Oral Toxicity (c)	III	0.6179	61.79%
Estrogen receptor binding	-	0.7198	71.98%
Androgen receptor binding	-	0.6587	65.87%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6585	65.85%
Aromatase binding	-	0.6624	66.24%
PPAR gamma	+	0.5786	57.86%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	99.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.54%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.22%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.69%	95.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.26%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.01%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.28%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.24%	99.17%

Plants that contains it

• Idesia polycarpa
• Vachellia vernicosa

Cross-Links

• PubChem: 73809156
• LOTUS: LTS0120765
• wikiData: Q105185913