2-(Hydroxymethyl)-6-(pyridin-3-ylmethoxy)oxane-3,4,5-triol

Details

• Internal ID: bf8712de-54fd-457b-9869-9f11dfbec1da
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-(pyridin-3-ylmethoxy)oxane-3,4,5-triol
• SMILES (Canonical): C1=CC(=CN=C1)COC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CN=C1)COC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C12H17NO6/c14-5-8-9(15)10(16)11(17)12(19-8)18-6-7-2-1-3-13-4-7/h1-4,8-12,14-17H,5-6H2
• InChI Key: LWBIIACCGLWTMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₆
• Molecular Weight: 271.27 g/mol
• Exact Mass: 271.10558726 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.60
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9263	92.63%
Caco-2	-	0.7565	75.65%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5747	57.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9238	92.38%
P-glycoprotein inhibitior	-	0.9460	94.60%
P-glycoprotein substrate	-	0.9574	95.74%
CYP3A4 substrate	-	0.5931	59.31%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9297	92.97%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.8827	88.27%
CYP2D6 inhibition	-	0.9115	91.15%
CYP1A2 inhibition	-	0.8745	87.45%
CYP2C8 inhibition	+	0.5183	51.83%
CYP inhibitory promiscuity	-	0.7740	77.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9530	95.30%
Skin irritation	-	0.8488	84.88%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3957	39.57%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7373	73.73%
Acute Oral Toxicity (c)	III	0.4160	41.60%
Estrogen receptor binding	-	0.8425	84.25%
Androgen receptor binding	-	0.7306	73.06%
Thyroid receptor binding	-	0.6237	62.37%
Glucocorticoid receptor binding	-	0.5868	58.68%
Aromatase binding	-	0.7871	78.71%
PPAR gamma	-	0.6509	65.09%
Honey bee toxicity	-	0.8198	81.98%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	-	0.9320	93.20%

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	94.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.27%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.49%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.96%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.18%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.69%	94.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	87.30%	88.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.16%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.95%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.14%	95.89%

Plants that contains it

• Anoectochilus koshunensis

Cross-Links

• PubChem: 155890073
• LOTUS: LTS0155164
• wikiData: Q105158187