2-hydroxy-4-methoxy-1-methyl-6-oxo-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-2H-pyridine-3-carboxamide

Details

• Internal ID: f17c7f70-f554-4288-9e26-18b68b3fa2cf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-hydroxy-4-methoxy-1-methyl-6-oxo-3-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-2H-pyridine-3-carboxamide
• SMILES (Canonical): CN1C(C(C(=CC1=O)OC)(C(=O)N)OC2C(C(C(C(O2)O)O)O)O)O
• SMILES (Isomeric): CN1C(C(C(=CC1=O)OC)(C(=O)N)OC2C(C(C(C(O2)O)O)O)O)O
• InChI: InChI=1S/C13H20N2O10/c1-15-5(16)3-4(23-2)13(11(14)21,12(15)22)25-10-8(19)6(17)7(18)9(20)24-10/h3,6-10,12,17-20,22H,1-2H3,(H2,14,21)
• InChI Key: CVFJGIAXQXTQLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀N₂O₁₀
• Molecular Weight: 364.31 g/mol
• Exact Mass: 364.11179484 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -4.69
• H-Bond Acceptor: 10
• 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	-	0.8231	82.31%
Caco-2	-	0.7691	76.91%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4047	40.47%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7948	79.48%
P-glycoprotein inhibitior	-	0.8125	81.25%
P-glycoprotein substrate	-	0.8279	82.79%
CYP3A4 substrate	+	0.6332	63.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.9382	93.82%
CYP2C9 inhibition	-	0.8851	88.51%
CYP2C19 inhibition	-	0.8541	85.41%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.8938	89.38%
CYP2C8 inhibition	-	0.8984	89.84%
CYP inhibitory promiscuity	-	0.9547	95.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5348	53.48%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9787	97.87%
Skin irritation	-	0.7878	78.78%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7254	72.54%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6091	60.91%
skin sensitisation	-	0.8673	86.73%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7832	78.32%
Acute Oral Toxicity (c)	III	0.6008	60.08%
Estrogen receptor binding	-	0.4760	47.60%
Androgen receptor binding	+	0.6573	65.73%
Thyroid receptor binding	+	0.5545	55.45%
Glucocorticoid receptor binding	-	0.4922	49.22%
Aromatase binding	-	0.5650	56.50%
PPAR gamma	+	0.6000	60.00%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.6661	66.61%

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	97.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.88%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.83%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.15%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	91.19%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.67%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.54%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.44%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL4208	P20618	Proteasome component C5	80.66%	90.00%

Plants that contains it

• Acalypha indica

Cross-Links

• PubChem: 163102166
• LOTUS: LTS0249613
• wikiData: Q104970713