2-(Hydroxymethyl)-6-[2-(methoxymethyl)phenoxy]oxane-3,4,5-triol

Details

• Internal ID: 0f3ddecf-a314-47a3-bca8-9ee696faeb95
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[2-(methoxymethyl)phenoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C14H20O7/c1-19-7-8-4-2-3-5-9(8)20-14-13(18)12(17)11(16)10(6-15)21-14/h2-5,10-18H,6-7H2,1H3
• InChI Key: FOBUQPQHFXWKIB-UHFFFAOYSA-N
• Popularity: 0 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): 109.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.99
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7766	77.66%
Caco-2	-	0.7777	77.77%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6442	64.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9075	90.75%
P-glycoprotein inhibitior	-	0.9377	93.77%
P-glycoprotein substrate	-	0.9285	92.85%
CYP3A4 substrate	+	0.5208	52.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	-	0.8842	88.42%
CYP2C9 inhibition	-	0.8493	84.93%
CYP2C19 inhibition	-	0.8490	84.90%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	-	0.8495	84.95%
CYP2C8 inhibition	-	0.6085	60.85%
CYP inhibitory promiscuity	-	0.7927	79.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6363	63.63%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9779	97.79%
Skin irritation	-	0.8381	83.81%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4941	49.41%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.7976	79.76%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5628	56.28%
Acute Oral Toxicity (c)	III	0.7066	70.66%
Estrogen receptor binding	-	0.8509	85.09%
Androgen receptor binding	-	0.7023	70.23%
Thyroid receptor binding	-	0.6522	65.22%
Glucocorticoid receptor binding	-	0.6380	63.80%
Aromatase binding	-	0.7782	77.82%
PPAR gamma	-	0.5500	55.00%
Honey bee toxicity	-	0.7977	79.77%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5648	56.48%

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	96.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.22%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.89%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	85.09%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.93%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.85%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.37%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.47%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.79%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.06%	97.09%

Plants that contains it

• Alangium platanifolium

Cross-Links

• PubChem: 162950708
• LOTUS: LTS0016734
• wikiData: Q104998675