1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyridine-3-carboxamide

Details

• Internal ID: 729eeac3-0ae0-4865-8f4c-f0242902bbbb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyridine-3-carboxamide
• InChI: InChI=1S/C11H14N2O6/c12-10(18)5-3-13(2-1-6(5)15)11-9(17)8(16)7(4-14)19-11/h1-3,7-9,11,14,16-17H,4H2,(H2,12,18)
• InChI Key: MNWCUETVRXKWHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₂O₆
• Molecular Weight: 270.24 g/mol
• Exact Mass: 270.08518617 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -2.44
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 1-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxopyridine-3-carboxamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9069	90.69%
Caco-2	-	0.8507	85.07%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Nucleus	0.6684	66.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9478	94.78%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9585	95.85%
P-glycoprotein inhibitior	-	0.9301	93.01%
P-glycoprotein substrate	-	0.9099	90.99%
CYP3A4 substrate	-	0.5814	58.14%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9558	95.58%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.9520	95.20%
CYP2D6 inhibition	-	0.9363	93.63%
CYP1A2 inhibition	-	0.9537	95.37%
CYP2C8 inhibition	-	0.9569	95.69%
CYP inhibitory promiscuity	-	0.9665	96.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4744	47.44%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9649	96.49%
Skin irritation	-	0.8061	80.61%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6329	63.29%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.8725	87.25%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.4621	46.21%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	-	0.7143	71.43%
Androgen receptor binding	-	0.6139	61.39%
Thyroid receptor binding	-	0.7797	77.97%
Glucocorticoid receptor binding	-	0.7644	76.44%
Aromatase binding	-	0.6287	62.87%
PPAR gamma	+	0.6468	64.68%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.8761	87.61%

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	97.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.94%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.48%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL3384	Q16512	Protein kinase N1	82.74%	80.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.17%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.65%	95.56%

Plants that contains it

• Rothmannia longiflora

Cross-Links

• PubChem: 14367029
• LOTUS: LTS0002344
• wikiData: Q105168640