1-(beta-D-Glucopyranosyl)-1,2-dihydropyridazine-3,6-dione

Details

• Internal ID: 74f53f14-d6b8-4d6f-8a7f-d248357f51b6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-pyridazine-3,6-dione
• SMILES (Canonical): C1=CC(=O)N(NC1=O)C2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC(=O)N(NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C10H14N2O7/c13-3-4-7(16)8(17)9(18)10(19-4)12-6(15)2-1-5(14)11-12/h1-2,4,7-10,13,16-18H,3H2,(H,11,14)/t4-,7-,8+,9-,10-/m1/s1
• InChI Key: MTDDCSAIAGUEFP-PMZAMSJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₂O₇
• Molecular Weight: 274.23 g/mol
• Exact Mass: 274.08010079 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -3.49
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8911	89.11%
Caco-2	-	0.8976	89.76%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5657	56.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9566	95.66%
BSEP inhibitior	-	0.9752	97.52%
P-glycoprotein inhibitior	-	0.9303	93.03%
P-glycoprotein substrate	-	0.9489	94.89%
CYP3A4 substrate	-	0.5543	55.43%
CYP2C9 substrate	-	0.7923	79.23%
CYP2D6 substrate	-	0.8746	87.46%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.8066	80.66%
CYP2C19 inhibition	-	0.8143	81.43%
CYP2D6 inhibition	-	0.8913	89.13%
CYP1A2 inhibition	-	0.8655	86.55%
CYP2C8 inhibition	-	0.9615	96.15%
CYP inhibitory promiscuity	-	0.8959	89.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6548	65.48%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9484	94.84%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9425	94.25%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6787	67.87%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.8587	85.87%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5734	57.34%
Acute Oral Toxicity (c)	III	0.6405	64.05%
Estrogen receptor binding	-	0.7307	73.07%
Androgen receptor binding	+	0.5430	54.30%
Thyroid receptor binding	-	0.6764	67.64%
Glucocorticoid receptor binding	+	0.5408	54.08%
Aromatase binding	-	0.8065	80.65%
PPAR gamma	+	0.5724	57.24%
Honey bee toxicity	-	0.9320	93.20%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7404	74.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 101930507
• LOTUS: LTS0100557
• wikiData: Q105171625